Relevant bibliographies by topics / Natural Products (Structure - Determination)

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  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers

Academic literature on the topic 'Natural Products (Structure - Determination)'

Author: Grafiati
Published: 4 June 2021
Last updated: 17 February 2022

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Journal articles on the topic "Natural Products (Structure - Determination)"

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Biemann, Klaus. "Structure Determination of Natural Products by Mass Spectrometry." Annual Review of Analytical Chemistry 8, no. 1 (July 22, 2015): 1–19. http://dx.doi.org/10.1146/annurev-anchem-071114-040110.

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Chhetri, Bhuwan Khatri, Serge Lavoie, Anne Marie Sweeney-Jones, and Julia Kubanek. "Recent trends in the structural revision of natural products." Natural Product Reports 35, no. 6 (2018): 514–31. http://dx.doi.org/10.1039/c8np00011e.

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Li, Gao-Wei, Han Liu, Feng Qiu, Xiao-Juan Wang, and Xin-Xiang Lei. "Residual Dipolar Couplings in Structure Determination of Natural Products." Natural Products and Bioprospecting 8, no. 4 (June 25, 2018): 279–95. http://dx.doi.org/10.1007/s13659-018-0174-x.

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Linington, Roger G., Julia Kubanek, and Hendrik Luesch. "New methods for isolation and structure determination of natural products." Natural Product Reports 36, no. 7 (2019): 942–43. http://dx.doi.org/10.1039/c9np90023c.

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The Natural Product Reports themed issue on New Methods for Isolation and Structure Determination of Natural Products is introduced by the Guest Editors, Roger Linington, Julia Kubanek and Hendrik Luesch.
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Feng, Xidong, and Marshall M. Siegel. "FTICR-MS applications for the structure determination of natural products." Analytical and Bioanalytical Chemistry 389, no. 5 (August 14, 2007): 1341–63. http://dx.doi.org/10.1007/s00216-007-1468-8.

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Fun, Hoong Kun, Suchada Chantrapromma, and Nawong Boonnak. "Single Crystal X-Ray Structural Determination: A Powerful Technique for Natural Products Research and Drug Discovery." Advanced Materials Research 545 (July 2012): 3–15. http://dx.doi.org/10.4028/www.scientific.net/amr.545.3.

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Drug discovery from natural products resources have been extensively studied. The most important step in the discovery process is the identification of compounds with interesting biological activity. Single crystal X-ray structure determination is a powerful technique for natural products research and drug discovery in which the detailed three-dimensional structures that emerge can be co-related to the activities of these structures. This article shall present (i) co-crystal structures, (ii) determination of absolute configuration and (iii) the ability to distinguish between whether a natural product compound is a natural product or a natural product artifact. All these three properties are unique to the technique of single crystal X-ray structure determination.
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Berlinck, Roberto G. S., and Stelamar Romminger. "The chemistry and biology of guanidine natural products." Natural Product Reports 33, no. 3 (2016): 456–90. http://dx.doi.org/10.1039/c5np00108k.

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Zhang, Fan, Navid Adnani, Emmanuel Vazquez-Rivera, Doug R. Braun, Marco Tonelli, David R. Andes, and Tim S. Bugni. "Application of 3D NMR for Structure Determination of Peptide Natural Products." Journal of Organic Chemistry 80, no. 17 (August 21, 2015): 8713–19. http://dx.doi.org/10.1021/acs.joc.5b01486.

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Cordell, Geoffrey A., and A. Douglas Kinghorn. "One-dimensional proton—carbon correlations for the structure determination of natural products." Tetrahedron 47, no. 22 (January 1991): 3521–34. http://dx.doi.org/10.1016/s0040-4020(01)80866-8.

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Tarsis, Emily M., Ettore J. Rastelli, Sarah E. Wengryniuk, and Don M. Coltart. "The apratoxin marine natural products: isolation, structure determination, and asymmetric total synthesis." Tetrahedron 71, no. 31 (August 2015): 5029–44. http://dx.doi.org/10.1016/j.tet.2015.05.047.

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Dissertations / Theses on the topic "Natural Products (Structure - Determination)"

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Lorente, Crivillé Adriana. "Marine Natural Products. Synthesis and structure determination." Doctoral thesis, Universitat de Barcelona, 2014. http://hdl.handle.net/10803/279367.

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Natural products from terrestrial plants and microorganisms have long been a traditional source of drugs. For centuries humans have been looking on their environment for medicines to treat illnesses. But unlike terrestrial sources, marine habitat has not been so extensively studied; this field awaited refinements in technologies to collect the source organisms, and development of more advanced analytic techniques to better understand the more complex isolated compounds. Since 1950s this field has suffered an exponential push; considering that water covers around a 70% of the earth’s surface, and 32 of the 33 animal phyla are represented in aquatic media, marine habitat represents an extensive source of new bioactive molecules. Synthesis represents a powerful tool to use on our behalf for structure determination and supply of material for clinical tests on the development of new bioactive drugs. This thesis is focused on the synthesis and structure determination of bioactive compounds isolated from marine habitat: barmumycin and phormidolides B-D. Our strategy lied on the identification of the target by comparison of the available data from the natural product with data of our synthetic compounds. Barmumycin was isolated from an extract of a marine actinomycete and found to be cytotoxic against various human tumor cell lines. Macrolactone 1 was assigned on the basis of 1H and 13C NMR spectroscopy. Compound 1 was synthesized by two different routes. The main goal of both our synthesis is the alkylation of a weak nucleophilic aniline by this two different methods, which are based on a reductive amination and on a nucleophilic substitution. However, major spectroscopic differences between isolated barmumycin and 1 led to revision of the proposed structure. New structure 2, based on a pyrrolidine with an exocyclic double bond linked to an aromatic ring by an amide bond, was proposed. On the basis of the enantioselective synthesis of this new compound, and subsequent spectroscopic comparison of it to an authentic sample of barmumycin, the structure of the natural compound was indeed confirmed as that of 2. Polyketide macrolides are a class of secondary metabolites with interesting biological activities and complex structure and stereochemistry. A general overview of THF-containing macrolactones has been compiled, a class of compounds with high potential as drug candidates. Described are isolation, structure determination and the described synthesis up to 2012. Phormidolides B-D are polyketide macrolides related to oscillariolide and phormidolide A. These compounds were isolated from an active organic extract of a sponge of the Petrosiidae family and presented antitumor activity. The planar structure of Phormidolides B-D was determined on the basis of comparison of the spectra of the natural product with oscillariolide and phormidolide A and with the study of NMR spectra of isolated compounds. The relative stereochemistry of the macrocyclic core was only determined for 4 out of the 6 stereocenters of the macrocycle. The next target of this thesis is the enantioselective synthesis of the macrocyclic core of phormidolides B-D. The best synthetic pathway to the synthesis of the macrolide core of phormidolides B-D was selected with a not-stereoselective synthetic study. A strategy based on an olefin metathesis was discarded. On the other hand a strategy based on a Julia-Kocienski olefination completed the preparation of the macrocycle as a mixture of diasteromers. A robust and efficient methodology for the enantioselective synthesis of the macrolide core of phormidolides B-D was developed from the Julia-Kocienski olefination route. The strategy is versatile and can be used for the synthesis of the different diastereomers of the macrocycle making the appropriate changes in the starting materials and chiral inductors. The selective synthesis of the Z-trisubstituted double bond present on the macrocyclic core of phormidolides B-D was the objective of an optimization process that culminated with the use of a 1-(tert-butyl)tetrazolyl sulfone to succesfully afford the formation of the endocyclic alkene with excellent stereoselectivity. It is a fact that the discovery of New Molecular Entities (NME) requires innovation, new ideas and processes. Scientists have learned over the years how to overcome the problems often associated with marine derived natural products development and this work is one more example of this scenario.
Els productes naturals extrets de plantes i organismes terrestres han estat durant molts anys font d’inspiració per a la preparació de fàrmacs. Per contra el medi marí no ha rebut tanta atenció, la química dels productes naturals marins ha hagut d’esperar que les tecnologies es modernitzessin per facilitar la recol•lecció de mostres i la determinació estructural dels productes extrets, que presenten molta més complexitat estructural que els productes d’origen terrestre. En els últims 50 anys, aquest camp ha estat objecte de gran interès ja que representa una font de noves molècules bioactives, amb estructures i mecanismes d’acció diferents dels coneguts. En aquesta tesi s’ha treballat en dos projectes focalitzats en l’estudi de molècules d’origen marí com a fàrmacs, utilitzant la síntesi com a eina en els primers estadis de desenvolupament ja que la quantitat aïllada de les fonts naturals només serveix per fer una primera aproximació a estructura i activitat. La barmumicina és un producte natural amb activitat biològica del que s’ha confirmat l’estructura gràcies a la síntesi. El compost que es va determinar en la primera assignació s’ha obtingut per síntesi i s’ha comparat amb el producte natural duent a la conclusió que l’estructura no era la correcta. La reassignació i síntesi d’una nova molècula proposada ha confirmat la identitat d’aquest producte natural. Les formidolides B-D són productes naturals d’alta complexitat estructural. S’ha desenvolupat la síntesi del fragment macrocíclic de les formidolides B-D, abordant dues aproximacions per a la formació de l’alquè trisubstituit; una basada en una metàtesi d’olefines i l’altra en una olefinació de Julia-Kocienski. La segona ruta s’ha seleccionat com a ruta per adaptar a procediments estereoselectius. Adaptant aquesta estratègia, s’ha desenvolupat una metodologia que permet sintetitzar eficaçment i de forma enantioselectiva el macrocicle de les formidolides B-D; l’estratègia és versàtil, ja que canviant els materials de partida o els auxiliars quirals es pot dirigir la síntesi cap al diastereòmer desitjat. El punt clau de la síntesi ha estat la formació del doble enllaç trisubstituitZ amb bon rendiment i selectivitat, pel qual s’ha dut a terme una optimització del procés. S’han sintetitzat tres estereoisòmers i la comparació dels espectres de RMN del producte natural i els sintètics ha permès establir la configuració relativa dels esterocentres que presenta la macrolactona del producte natural. Els resultats presentats demostren la utilitat de la síntesi en el desenvolupament de productes naturals, ja sigui en la determinació d’estructura, estereoquímica o en la producció en sí.
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Camou-Arriola, Fernando Alberto Josue. "Structure determinations of natural products and related molecules." Diss., The University of Arizona, 1989. http://hdl.handle.net/10150/184773.

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Structures were determined for 48 new natural products and several related compounds by NMR methods. One new natural product and two unnatural product structures were determined by X-ray diffraction. Molecular mechanics calculations on two indoles related to the neurotransmitter serotonin and on some synthetic cyclophanes were used to gain information about their preferred conformations. Considerable time is wasted redetermining the structures of known natural products when they are encountered in new sources. To help alleviate this problem, a database which searches on proton NMR chemical shifts was developed.
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Elsässer, Brigitta. "Investigation on structure-bioactivity relationship and determination of the absolute configuration of natural products." [S.l. : s.n.], 2004. http://deposit.ddb.de/cgi-bin/dokserv?idn=974404187.

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Dyson, Bryony Sara. "Determining the structures of halogenated marine natural products by total synthesis." Thesis, University of Oxford, 2011. http://ora.ox.ac.uk/objects/uuid:31737a99-a13c-4110-b36d-1c043b66565b.

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Elatenyne, a brominated C15 acetogenin isolated from the red Laurencia elata marine algae, was originally assigned a pyranopyran structure. Previous total synthesis of the pyranopyran structure has found this assignment to be incorrect. During this work the revised 2,2’-bifuranyl skeleton of elatenyne was suggested, but this skeleton has 32 possible diastereomers. The most likely diastereomer of elatenyne was predicted using computational 13C NMR chemical shift calculation in combination with the possible stereochemical outcomes from the proposed biosynthesis. Chapter 1 introduces the structural misassignment of natural products and describes the misassignment of elatenyne as well as a related chloro enyne. The use of computational methods and biosynthetic postulates to aid structure elucidation are also discussed. Chapter 2 describes the first generation synthesis of cross metathesis coupling partners required for the synthesis of elatenyne from D-mannitol. Chapter 3 describes the completed total synthesis of elatenyne, along with three derivatives and the (E)-isomer of elatenyne; itself a natural product. A comparison of the synthetic data with the isolation data for the natural products is presented, as well as comparison with the synthetic material of Kim and co-workers whose concurrent biomimetic total synthesis is also presented. Chapter 4 describes the modular nature of the devised synthetic route to access any diastereomer of elatenyne and its application to related 2,2’-bifuranyl natural products.
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Lima, Letícia Bazeia. "Triagem da atividade antioxidante e anticolinesterásica de extratos naturais: seleção e estudo químico biomonitorado de Streptomyces sp. e de Psychotria carthagenensis." Universidade de São Paulo, 2011. http://www.teses.usp.br/teses/disponiveis/59/59138/tde-27112011-193019/.

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Esse trabalho descreve o estudo monitorado de extratos de origem microbiológica e vegetal. Com o objetivo de identificar compostos com atividade antioxidante e/ou inibidores da enzima acetilcolinesterase em extratos de origem microbiológica e vegetal do cerrado brasileiro, uma triagem de atividade foi realizada utilizando ensaios simples e rápidos. Nessa triagem dois extratos promissores foram selecionados para os estudos de identificação dos compostos responsáveis pela atividade inicial. O trabalho de purificação foi iniciado com a fração em acetato de etila do extrato etanólico da actinobactéria-36 (50PL), Streptomyces sp., fermentado em meio de canjica amarela que apresentou atividade nos dois ensaios realizados. As atividades antioxidante e anticolinesterásica são relatadas pela primeira vez para essa actinobactéria. Nesse estudo foram identificados dois compostos, o éster metílico do ácido cis-6, cis-8 octadecadienóico e o tetradecanal. Da espécie Psychotria carthagenensis, uma planta da família Rubiaceae, foram objeto de estudo as frações hexânica e acetato de etila oriundas do extrato etanólico das folhas, o extrato hexânico das folhas e o extrato etanólico dos caules. A espécie P. cartahgenensis foi investigada quanto à presença de alcalóides uma vez que é utilizada juntamente com as espécies Psychotria viridis e Banisteriopsis caapi no preparo de uma bebida alucinógena conhecida como ayahuasca. A partir dos extratos etanólicos das sementes, caules e folhas foi realizada uma extração ácido-base resultando em frações ricas em compostos nitrogenados. As frações de alcalóides totais foram analisadas em TLC e revelador específico, o cloro-iodoplatinado, evidenciando a presença de alcalóides. As frações foram analisadas por EM (desreplicação) resultando na identificação de 5 compostos nitrogenados.
This work describes the monitored study of extracts from microbiological and plant origin. In order to identify compounds with antioxidant action and/or inhibitors of acetylcholinesterase enzyme in extracts of microbial and plants of the Brazilian Cerrado vegetation, screening for these activities was performed using simple and rapid tests. From this screening, two promising extracts were selected for identification of the compounds responsible for the initially observed activity. Purification was started with the ethyl acetate fraction in the ethanol extract of actinobacteria-36 (50PL), Streptomyces sp., fermented in a yellow hominy culture medium that displayed activity in both tests. Antioxidant and anticholinesterase activities are reported for this actinobacteria for the first time. Two compounds were identified, namely 6(Z),8(Z)-octadecadienoic acid, methyl ester and tetradecanal. The hexane and ethyl acetate fractions of the ethanol extract of the leaves as well as the ethanol extract of the stems from the Psychotria carthagenensis species, a plant of the Rubiaceae family, were studied. This species was investigated for the presence of alkaloids, because it is used together with the species Psychotria viridis and Banisteriopsis caapi in the preparation of a hallucinogenic drink known as ayahuasca. Acid-base extractions of the ethanol extracts of the seeds, stems, and leaves of this plant were carried out, resulting in fractions rich in nitrogen compounds. The total alkaloids fractions were analyzed by TLC and specific revealing with chlorine-iodoplatinate, which evidenced the presence of alkaloids. The fractions were analyzed by MS (derreplication), which allowed for identification of five nitrogen compounds.
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Agostini, Mathieu. "Contribution à l'étude de l'origine naturelle du tramadol et étude phytochimique de deux plantes alpines." Thesis, Université Grenoble Alpes, 2020. http://www.theses.fr/2020GRALV007.

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Cette thèse s’inscrit dans le domaine de la phytochimie et de la pharmacognosie, et comprend deux parties majeures. La première porte sur l’investigation phytochimique des racines de Nauclea latifolia, un arbuste utilisé en médecine traditionnelle pour ses propriétés thérapeutiques. En 2013, la découverte du tramadol, un médicament de synthèse dans les racines de Nauclea latifolia a été exposée à une couverture médiatique inédite. De ce fait, l’origine naturelle du tramadol a été remise en question. L’objectif principal de ce projet est d’isoler du tramadol à partir de nouveaux lots de racines de Nauclea latifolia dans le but de réaliser des analyses isotopiques 14C pour déterminer l’origine naturelle (ou non) du composé.La purification d’extraits de ces racines par HPLC semi-préparative a permis l’isolement de deux échantillons de tramadol. Les analyses isotopiques en carbone 14 des échantillons ont montré des résultats qui tendent à montrer une origine naturelle. Cependant, l’analyse d’un nouvel échantillon de tramadol issu d’un troisième lot est nécessaire pour confirmer/affirmer son origine.Le deuxième volet de cette thèse a porté sur l’étude phytochimique de deux plantes alpines dans le but de valoriser la flore locale en tant que sources de molécules bioactives. La première plante est l’Helianthemum nummularium, une espèce que l’on retrouve en surprésentation dans le régime alimentaire des ongulés montagnards. Afin d’expliquer cette surconsommation, deux hypothèses étaient possibles : 1) valeurs nutritionnelles importantes et 2) consommation de la plante dans un but d’automédication. Dans ce contexte, nous nous sommes principalement intéressés à la deuxième hypothèse en réalisant une analyse phytochimique des parties aériennes de plante. La purification de l’extrait éthanolique des parties aériennes ont permis l’isolement de 8 dérivés polyphénoliques dont certains ont été rapportés comme de potentiels agents antiparasitaires et pourraient présenter un intérêt pour les ongulés. La deuxième plante est le Chenopodium bonus-henricus, une espèce alpine très utilisée dans le secteur alimentaire local. L’étude phytochimique des extraits dichlorométhane et éthanolique des parties aériennes a permis l’isolement de 6 molécules dont une est nouvelle.La valorisation thérapeutique des extraits et molécules issus des plantes alpine, nous a conduit à conduire des tests biologiques. Dans ce contexte, nous nous sommes penchés sur l’induction d’activation du facteur de transcription Nrf2 par les extraits et les molécules isolées
This PhD. Thesis was carried out in the field of phytochemistry and pharmacognosy, including two major parts. The first part is dedicated to the phytochemical investigation of the roots of Nauclea latifolia, an African shrub largely used in traditional medicine. In 2013, tramadol, a fully synthetic drug was isolated from the roots of Nauclea latifolia. This unpreceded discovery was largely covered by media worldwide As it can be expected, the natural origin of tramadol was inevitably the subject to some discrepancies. The main goal of this project is to isolate tramadol from new samples of N. latifolia in order to perform isotopic 14C analyses to determine the natural origin of compound.The purification of the root extracts by using semi-preparative HPLC led to the isolation of two tramadol. The isotopic 14C analyses of the samples tend to show a natural origin. However, the analysis of a new sample of tramadol from a third batch is necessary to confirm/affirm its origin.The second part of this thesis was dedicated to the phytochemical study of two alpine plants in order to valorize the local flora as a source of bioactive molecules. The first plant was Helianthemum nummularium, which is a specie very present in the alimentary diet of ungulates. In order to explain the preference of ungulates for this species over-consumption, two hypotheses were evoked: 1) nutritional values of the plant, 2) consumption of the plant for self-medication. In this context, we were interested by the second hypothesis by performing a phytochemical analysis of the aerial parts of the plant. The purification of the ethanolic extract allowed to obtain 8 compounds among which some were reported as potential anthelmintic agents.The second plant is Chenopodium bonus-henricus, an alpine specie popular in the local alimentary diet. The phytochemical study of the dichloromethane and ethanolic extracts of the aerial parts led to the isolation of six molecules among which one was never described in any natural resources.Furthermore, the plants of altitude grow in drastic environmental conditions and must develop some defense mechanisms. In this context, the alpine plants extract and the pure molecules were tested on their effect on the activation pathway of Nuclear Factor Erythroid-2-related Factor 2 (Nrf2)
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Rufino, Alessandra Rodrigues. "Emprego de computadores em elucidação estrutural de alcalóides." Universidade de São Paulo, 2005. http://www.teses.usp.br/teses/disponiveis/46/46135/tde-25082014-125343/.

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O Sistema Especialista SISTEMAT foi construído com o objetivo de auxiliar os pesquisadores da área de produtos naturais na tarefa de determinação estrutural, estendendo-se também ao químico orgânico sintético. Seus programas aplicativos fornecem propostas de esqueletos fazendo uso dos dados de diversas técnicas espectrométricas, sendo que a espectrometria de ressonância magnética nuclear de 13C tem um papel de destaque entre as demais. Este trabalho descreve a utilização do SISTEMAT como uma ferramenta auxiliar na determinação estrutural de substâncias pertencentes às subclasses dos alcalóides quinolínicos, quinolizidínicos, aporfínicos, benzilisoquinolínicos, isoquinolínicos, pirrolizidínicos, acridônicos e indólicos. Para a realização deste trabalho foi construído um banco de dados contendo 1182 alcalóides, sendo todos coletados da literatura. Nestes 1182 alcalóides, estão presentes 1156 espectros de RMN 13C, 354 espectros de RMN 1H, 320 espectros de massas e as substâncias de origem vegetal estão distribuídos em 49 Famílias, 164 Gêneros e 260 Espécies. Os testes realizados forneceram bons percentuais de acertos para o reconhecimento de esqueletos. Outro programa utilizado neste trabalho foi o de redes neurais artificiais. As redes foram treinadas para auxiliar na determinação estrutural dos alcalóides aporfínicos, fornecendo a probabilidade de uma determinada substância pertencer ao esqueleto pesquisado. Para utilização das redes neurais foi construída uma planilha com os deslocamentos químicos de RMN 13C, de 165 alcalóides aporfínicos, pertencentes a 12 esqueletos diferentes. A rede forneceu ótimos resultados, classificando os esqueletos com alto grau de confiabilidade.
The Expert System SISTEMAT was built with the objective of aiding the researchers of the area of natural products in the task of structural determination, also extending to the synthetic organic chemist. Their applications programs supply proposed of skeletons making use of the data of several techniques spectrometrics, and the 13C NMR has a main paper among the others. This work describes the use of SISTEMAT as an auxiliary tool in the structural determination of substances belonging to the underclass of the alkaloids quinoline, quinolizidine, aporphine, benzylisoquinoline, isoquinoline, pyrrolizidine, acridone and indoles. For the accomplishment of this work a database was built containing 1182 alkaloids, being all collected of the literature. In these 1182 alkaloids, are present 1156 spectra of 13C NMR, 354 spectra of RMN 1:00, 320 spectra of masses and the substances of botanical origin are distributed in 49 Families, 164 Genders and 260 Species. They were accomplished around 100 tests, of which 30 are presented in this thesis. These tests supplied good percentile of the successes for the recognition of skeletons. Another program used in this work the one of nets artificial neurais, in which the nets were trained to aid in the structural determination of the aporphine alkaloids was, supplying the probability of a certain substance to belong to the researched skeleton. For use of the nets neurais a spreadsheet was built with the chemical displacements of 13C NMR, of 165 aporphine alkaloids, belonging to 12 different skeletons. The net supplied great results, classifying the skeletons with high reliability degree.
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Ferreira, Marcelo José Pena. "Análise espectral, geração de estrutura e simulação de dados de RMN 13C." Universidade de São Paulo, 2003. http://www.teses.usp.br/teses/disponiveis/46/46135/tde-20032018-142649/.

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O sistema especialista SISTEMAT tem por objetivo auxiliar pesquisadores da área de produtos naturais no processo de determinação estrutural de substâncias. Para tanto, utilizando dados provenientes de várias técnicas espectrométricas e espectroscópicas, principalmente RMN 13C, inúmeros programas foram desenvolvidos com a finalidade de propor o provável esqueleto de uma substância. Essa informação, juntamente com as substruturas apresentadas a partir de um conjunto de dados, é utilizada por geradores estruturais como grandes restrições, a fim de impedir a explosão combinatória e a geração de propostas estruturais incompatíveis com produtos naturais, além de reduzir o elevado tempo computacional gasto durante uma análise. Esse trabalho descreve o desenvolvimento e utilização dos módulos de reconhecimento de esqueletos, determinação e geração estrutural e simulação de dados de RMN 13C de esteróides. Assim, foi elaborada uma base de dados com 1436 substâncias distribuídas entre 119 tipos de esqueletos provenientes das mais diversas fontes naturais. Vários testes foram realizados e bons percentuais de acerto foram obtidos para o reconhecimento de esqueletos e geração de propostas estruturais através da sobreposição dos tipos de anéis encontrados em esqueletos de esteróides. Para validar as propostas estruturais apresentadas pelo gerador, bem como para prever os dados de deslocamentos químicos de novos esteróides, o simulador de dados de RMN 13C foi usado e, quando comparado a um programa comercial de mesma finalidade, apresentou maior exatidão na previsão dos dados.
The aim of the expert system SISTEMAT is to aid natural product researchers in the process of structural determination of organic substances. For that, using data from various spectrometric and spectroscopic techniques, mainly 13C NMR, countless programs were developed to propose the most probable skeleton of a substance. This information together with the substructures shown from the data set are utilized by structural generators as important constraints in order to avoid the combinatorial explosion problem and the generation of incompatible structural proposals for natural products, besides reducing the computational time spent during the analysis. This work describes the development and use of the modules of skeleton identification, structural determination and generation, and the 13C NMR data prediction of steroids. Thus, was built a database containing 1436 steroids distributed in 119 different skeletons originated from the most varied natural sources. Several tests were performed, wherein good hit percentuals were obtained for the skeleton identification and structural generation through the overlapping of the types of rings found in the steroid skeletons. For validation of the structural proposals shown by the generator as well as for prediction of the chemical shift data of new substances, the simulator of 13C NMR data was used and next compared with a commercial program of the same purpose, and exhibited higher accuracy in the data prediction.
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Gainche, Maël. "Etudes phytochimiques et activités anti-inflammatoires de plantes médicinales auvergnates." Thesis, Université Clermont Auvergne‎ (2017-2020), 2020. http://www.theses.fr/2020CLFAC001.

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Le projet Plantinauv dans lequel s’inscrivent les travaux de ce mémoire de thèse, a pour but la valorisation du patrimoine botanique d’Auvergne en identifiant des plantes d’intérêts alimentaires et médicinales possédant des activités anti-inflammatoires, et de permettre leur commercialisation (ou celle de leurs bioactifs isolés) sous la forme de produits nutraceutiques, cosmétiques et/ou vétérinaires. Ce projet implique un consortium de partenaires académiques (UMR UNH) et industriels du pôle de compétitivité Vegepolys Valley (Greentech, Domes Pharma, AltoPhyto). Parmi les plantes de la flore auvergnate, seize ont été sélectionnées pour évaluer le potentiel anti-inflammatoire de leurs extraits (tests physico-chimiques et biologiques). Six d’entre elles, présentent sur différentes listes règlementaires (nutraceutique, cosmétique, vétérinaire), ont fait l’objet d’études phytochimiques. Le fractionnement chimio-et bio-guidé de L. sylvatica et D. fullonuma permis d’isoler de nouveaux métabolites secondaires d’intérêt. Quatre nouveaux phénanthrènes présentant des propriétés antiprolifératives prometteuses ont été isolés des parties aériennes de L. sylvatica. La mise en évidence des principaux marqueurs et le dosage de certains d’entre eux ont été réalisés pour les quatre autres plantes (P. erecta, T. angustifolia, H. Stoechas, K arvensis). Enfin, la préparation d’extraits industrialisable à partir de ces plantes a été mise au point dans le but de développer de nouveaux ingrédients commercialisables
The research work of this thesis, included in the Plantinauv project,aims to enhance the botanical heritage of Auvergne by identifying plants of medicinal and nutritional interest exhibiting anti-inflammatory activities, and to allow their merchandising (or that of their isolated bioactive agents) in the form of nutraceutical, cosmetic and / or veterinary products. This project involves a consortium of academic(UMR, UNH) and industrial partners from the cluster Vegepolys Valley (Greentech, Domes Pharma and Altophyto).Among the plants of the Auvergne flora, sixteen were selected to assess the anti-inflammatory potential of their extracts (chemical and biological tests). Six of them, present on different regulatory lists (nutraceutical, cosmetic, veterinary), have been the subject of phytochemical studies.The chemo-and bio-guided fractionation of L. sylvaticaand D. fullonumextracts allowed the isolation of new secondary metabolites. Four new phenanthrenes with promising anti-proliferative activities on cancer cells were isolated from L. sylvatica. The phytochemical profiles of the four other plants (P. erecta, T. angustifolia, H. stoechas, K arvensis) were also determined. Finally, the standardization of the different plant extracts was studied in order to develop new marketable ingredients
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Li, Guoqiang. "Structure elucidation of bioactive natural products." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1997. http://www.collectionscanada.ca/obj/s4/f2/dsk2/tape16/PQDD_0004/NQ29469.pdf.

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Books on the topic "Natural Products (Structure - Determination)"

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Hoffmann, R. W. Hoffmann. Classical Methods in Structure Elucidation of Natural Products. Weinheim, Germany: Wiley-VCH Verlag GmbH & Co. KGaA, 2018. http://dx.doi.org/10.1002/9783906390819.

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Chen, Haixia, and Min Zhang, eds. Structure and Health Effects of Natural Products on Diabetes Mellitus. Singapore: Springer Singapore, 2021. http://dx.doi.org/10.1007/978-981-15-8791-7.

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International Workshop on Isolation and Structure Elucidation of Natural Products using Spectroscopic Techniques (1987 Karachi, Pakistan). Recent advances in natural product chemistry: Proceedings of the International Workshop on Isolation and Structure Elucidation of Natural Products using Spectroscopic Techniques, Karachi, Pakistan, 10-16 January 1987. Karachi, Pakistan: A. Rahman, 1987.

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Brown, Bates Robert, ed. Natural product structure determination. Oxford: Pergamon, 1991.

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Colegate, Steven M., and Russell J. Molyneux. Bioactive Natural Products Detection, Isolation, and Structural Determination. CRC, 1993.

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M, Colegate Steven, and Molyneux Russell J, eds. Bioactive natural products: Detection, isolation, andstructural determination. Boca Raton: CRC Press, 1993.

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M, Colegate Steven, and Molyneux Russell J, eds. Bioactive natural products: Detection, isolation, and structural determination. 2nd ed. Boca Raton: Taylor & Francis, 2007.

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Colegate, Steven M., and Russell J. Molyneux. Bioactive Natural Products: Detection, Isolation, and Structural Determination, Second Edition. Taylor & Francis Group, 2007.

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Bioactive Natural Products: Detection, Isolation, and Structural Determination, Second Edition. 2nd ed. CRC, 2007.

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Goncalves, Ramiro E., and Marcos Cunha Pinto. Natural Products: Structure, Bioactivity and Applications. Nova Science Publishers, Incorporated, 2013.

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Book chapters on the topic "Natural Products (Structure - Determination)"

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Hanessian, Stephen. "Mass Spectrometry in the Determination of Structure of Certain Natural Products Containing Sugars." In Methods of Biochemical Analysis, 105–228. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2006. http://dx.doi.org/10.1002/9780470110386.ch2.

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Polavarapu, Prasad L. "Determination of the Structures of Chiral Natural Products Using Vibrational Circular Dichroism." In Comprehensive Chiroptical Spectroscopy, 387–420. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2012. http://dx.doi.org/10.1002/9781118120392.ch11.

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Bruegger, Joel, Grace Caldara, Joris Beld, Michael D. Burkart, and Shiou-Chuan Sheryl Tsai. "Polyketide Synthase: Sequence, Structure, and Function." In Natural Products, 219–43. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2014. http://dx.doi.org/10.1002/9781118794623.ch12.

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Baltz, Richard H. "Daptomycin and A54145: Structure-Activity Relationship (SAR) Studies Enabled by Combinatorial Biosynthesis." In Natural Products, 433–54. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2014. http://dx.doi.org/10.1002/9781118794623.ch23.

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Paquette, Leo A., and Annette M. Doherty. "Natural Products Chemistry." In Reactivity and Structure Concepts in Organic Chemistry, 107–11. Berlin, Heidelberg: Springer Berlin Heidelberg, 1987. http://dx.doi.org/10.1007/978-3-642-72598-2_6.

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Antoszczak, Michał, Jacek Rutkowski, and Adam Huczyński. "Structure and Biological Activity of Polyether Ionophores and Their Semisynthetic Derivatives." In Bioactive Natural Products, 107–70. Weinheim, Germany: Wiley-VCH Verlag GmbH & Co. KGaA, 2015. http://dx.doi.org/10.1002/9783527684403.ch6.

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Paquette, Leo A., and Annette M. Doherty. "Synthesis of Diquinane Natural Products." In Reactivity and Structure Concepts in Organic Chemistry, 127–68. Berlin, Heidelberg: Springer Berlin Heidelberg, 1987. http://dx.doi.org/10.1007/978-3-642-72598-2_8.

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Paquette, Leo A., and Annette M. Doherty. "Synthesis of Triquinane Natural Products." In Reactivity and Structure Concepts in Organic Chemistry, 169–208. Berlin, Heidelberg: Springer Berlin Heidelberg, 1987. http://dx.doi.org/10.1007/978-3-642-72598-2_9.

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Rodríguez, Jaime, Phillip Crews, and Marcel Jaspars. "Contemporary Strategies in Natural Products Structure Elucidation." In Handbook of Marine Natural Products, 423–517. Dordrecht: Springer Netherlands, 2012. http://dx.doi.org/10.1007/978-90-481-3834-0_7.

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Cordell, Geoffrey A., Gábor Blaskó, Matthias O. Hamburger, Ze-Yuan Luo, Helga Shieh, David C. Lankin, and Hildebert Wagner. "NMR Techniques for the Structure Elucidation and Conformational Analysis of Natural Products." In Natural Products Chemistry III, 19–42. Berlin, Heidelberg: Springer Berlin Heidelberg, 1988. http://dx.doi.org/10.1007/978-3-642-74017-6_2.

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Conference papers on the topic "Natural Products (Structure - Determination)"

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Fun, Hoong-Kun, Nawong Boonnak, and Suchada Chantrapromma. "Single crystal x-ray structural determination of natural products." In 2ND ASEAN - APCTP WORKSHOP ON ADVANCED MATERIALS SCIENCE AND NANOTECHNOLOGY: (AMSN 2010). AIP, 2012. http://dx.doi.org/10.1063/1.4732467.

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Brito, Jordana T., Lucas H. Martorano, Ana Carolina F. de Albuquerque, Carlos Magno Rocha Ribeiro, Rodolfo Goetze Fiorot, José Walkimar de Mesquita Carneiro, Alessandra L. Valverde, and Fernando Martins dos Santos Junior. "ESPECTROSCOPIA COMPUTACIONAL APLICADA AO REASSINALAMENTO ESTRUTURAL DE MOLÉCULAS QUIRAIS: HELIANNUOL L." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202025.

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In the past, structure determination of natural products was an arduous process depending almost entirely on chemical synthesis, mainly by derivatization and degradation processes, taking years of effort. Recently, structural elucidation of natural products has undergone a revolution. Nowadays, with the combined use of different advanced spectroscopic methods, it became possible to completely assign the structure of natural products using small amounts of sample. However, despite the extraordinary ongoing advances in spectroscopy, the mischaracterization of natural products has been and remains a recurrent problem, especially in the presence of several chiral centers. The misinterpretation of NMR data has resulted in frequent reports addressing the issue of structural reassignment. In this context, a great effort has been devoted to the development of quantum chemical calculations to predict NMR parameters, and thus achieve a more accurate spectral interpretation. In this work, we applied a protocol for theoretical calculations of 1H NMR chemical shifts in order to establish the correct and unequivocal structure of Helianuol L, a member of the Heliannuol’s class, isolated from Helianthus annus. These secondary metabolites present a broad spectrum of biological activities, including the allelochemical activity, making them promising candidates as natural agrochemicals. It is worth mentioning, however, that the process of elucidating the structure of Heliannuol L was based on structural correlations with molecules already known in the literature, where few stereochemical analyses were performed. In this way, based on the fact that other compounds of the Heliannuol’s class had their structure previously reassigned, the verification of the proposed structure of Heliannuol L becomes of great importance.
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Harne, R. L., Z. Wu, and K. W. Wang. "Mechanical Properties Adaptivity by the Design and Exploitation of Metastable States in a Modular Metastructure." In ASME 2015 Conference on Smart Materials, Adaptive Structures and Intelligent Systems. American Society of Mechanical Engineers, 2015. http://dx.doi.org/10.1115/smasis2015-9018.

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Recent studies on periodic metamaterial systems have shown that remarkable properties adaptivity and multifunctionality are often products of exploiting internal, coexisting metastable states. Yet to realize such attractive potential, effecting coexisting metastable states in material systems may require the determination of a periodic constituent which promotes a non-uniqueness when composed within the whole system, thus creating a need for costly, multiscale design. To surmount such concerns, this research first focuses on the development of adaptable, metastable modules: once assembled into modular metastructures, synergistic properties adaptation is found to be a natural byproduct of the strategic module design. Using this approach, it is seen that modularity facilitates a direct pathway to create and effectively exploit metastable states for massive, metastructure properties adaptivity, including a near-continuous variation of mechanical properties or stable topologies and adjustable hysteresis. A model is developed to understand the source of the synergistic characteristics, and theoretical findings are found to be in good agreement with experimental results. Important design-based questions are raised regarding the modular metastructure concept, and a genetic algorithm routine is developed to elucidate the sensitivities of the properties variation with respect to the statistics among assembled module design variables. To obtain target multifunctionality and adaptivity, the routine discovers that particular degrees and types of modular heterogeneity are required. Future realizations of modular metastructures are discussed to illustrate the extensibility of the design concept and broad application base.
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Regier, M., H. P. Schuchmann, and E. Hardy. "Pore structure determination in bakery products by magnetic resonance imaging." In 13th World Congress of Food Science & Technology. Les Ulis, France: EDP Sciences, 2006. http://dx.doi.org/10.1051/iufost:20060465.

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Alves, Geomar Souza, Fábio Luiz Paranhos Costa, Antônio Maia de Jesus Chaves Neto, and Gunar Vingre da Silva Mota. "Análise de RMS de 13C usando GIAO, CSGT e IGAIM: Fatores de escalonamentos de Terpenos." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020153.

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Terpenes are natural products that have several biological and pharmacological properties that are directly related to their chemical structures. In the structural determination of organic molecules, Nuclear Magnetic Resonance (NMR) is used on a large scale. The chemical shift (δ) being the most important parameter. The present study aims to develop and test (the elemol molecule will be used for this purpose) δ scaling factors from 13C to terpenes, based on linear regressions. 10 complex sesquiterpene molecules were selected with the unmistakably determined structures (confirmed with X-ray crystallography). The geometries were optimized at the B3LYP / 6-311 + G (d, p) level, in the gaseous phase, and the δ will be obtained at the PBE0 / aug-cc-pvdz level with three different approaches GIAO, CSGT and IGAIM, in phase gaseous and liquid, where the PCM model (polarized continum model) was used. The TMS (tetramethylsilane) was used as a reference and the experimental data of 13C were obtained in chloroform. The results of scaled RMS for the terpenes used to generate the scaling factors show that when the effects of the solvent are taken into account, even implicitly, there is an improvement in the reproduction of experimental data. However, the difference in scaled RMS values is not large enough to justify taking into account interactions with the solvent, at least with the PCM model. It is interesting to note that with the level of theory PBE0 / aug-cc-pvdz, the GIAO method presented a lower performance than the other 2 used. Another interesting point is that its calculation time, according to the simulations generated in this work, was, on average, 30% greater than the CSGT and IGAIM. Thus, for studies with terpenes, with this level of theory, the use of the GIAO method is not indicated.
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Khan, M. K., K. Bashir, S. Moizuddin, and S. Hussain. "Natural Frequency Determination and Modal Analysis of Prototype Structure of Honeycomb Sandwich Panels." In 2007 3rd International Conference on Recent Advances in Space Technologies. IEEE, 2007. http://dx.doi.org/10.1109/rast.2007.4283975.

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Krasnoyarova, N. A., D. I. Chuykina, and O. V. Serebrennikova. "Determination of indicators of oil pollutants in bottom sediments of natural water bodies in model experiments." In PROCEEDINGS OF THE ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES. Author(s), 2018. http://dx.doi.org/10.1063/1.5083389.

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Antipenko, Vladimir R., Oxana N. Fedyaeva, Andrey A. Grinko, and Anatoly A. Vostrikov. "Structural parameters of resins and asphaltenes of natural asphaltite and products of its conversion in supercritical water." In PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON PHYSICAL MESOMECHANICS. MATERIALS WITH MULTILEVEL HIERARCHICAL STRUCTURE AND INTELLIGENT MANUFACTURING TECHNOLOGY. AIP Publishing, 2020. http://dx.doi.org/10.1063/5.0034692.

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Rivera-Mondragón, A., E. Tuenter, O. Ortiz, ME Sakavitsi, M. Halabalaki, C. Caballero-George, L. Pieters, and K. Foubert. "Integrating UPLC-MS/MS-based molecular networking and NMR structural determination for the untargeted phytochemical characterization of the fruit of Crescentia cujete (Bignoniaceae)." In 67th International Congress and Annual Meeting of the Society for Medicinal Plant and Natural Product Research (GA) in cooperation with the French Society of Pharmacognosy AFERP. © Georg Thieme Verlag KG, 2019. http://dx.doi.org/10.1055/s-0039-3399832.

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Bhat, Mahesh M., V. Ramamurti, and C. Sujatha. "Studies on Determination of Natural Frequencies of Industrial Turbine Blades." In ASME 1995 Design Engineering Technical Conferences collocated with the ASME 1995 15th International Computers in Engineering Conference and the ASME 1995 9th Annual Engineering Database Symposium. American Society of Mechanical Engineers, 1995. http://dx.doi.org/10.1115/detc1995-0514.

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Abstract Steam turbine blade is a very complex structure. It has geometric complexities like variation of twist, taper, width and thickness along its length. Most of the time these variations are not uniform. Apart from these geometric complexities, the blades are coupled by means of lacing wire, lacing rod or shroud. Blades are attached to a flexible disc which contributes to the dynamic behavior of the blade. Root fixity also plays an important role in this behavior. There is a considerable variation in the frequencies of blades of newly assembled turbine and frequencies after some hours of running. Again because of manufacturing tolerances there can be some variation in the blade to blade frequencies. Determination of natural frequencies of the blade is therefore a very critical job. Problems associated with typical industrial turbine bladed discs of a 235 MW steam turbine are highlighted in this paper.
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