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Journal articles on the topic 'Structure Elucidation by NMR'

Author: Grafiati

Published: 4 June 2021

Last updated: 5 February 2022

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1

Morris, G. A. "Modern NMR techniques for structure elucidation." Magnetic Resonance in Chemistry 24, no. 5 (1986): 371–403. http://dx.doi.org/10.1002/mrc.1260240502.

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2

Elyashberg, M. E., A. J. Williams, and G. E. Martin. "Computer-assisted structure verification and elucidation tools in NMR-based structure elucidation." Progress in Nuclear Magnetic Resonance Spectroscopy 53, no. 1-2 (2008): 1–104. http://dx.doi.org/10.1016/j.pnmrs.2007.04.003.

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3

Costantin, Mara B., Marcelo J. P. Ferreira, Gilberto V. Rodrigues, and Vicente P. Emerenciano. "Computer-aided Structure Elucidation of Neolignans." Natural Product Communications 5, no. 5 (2010): 1934578X1000500. http://dx.doi.org/10.1177/1934578x1000500516.

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This paper describes a new module of the expert system SISTEMAT used for the prediction of the skeletons of neolignans by 13C NMR, 1H NMR and botanical data obtained from the literature. SISTEMAT is composed of MACRONO, SISCONST, C13MACH, H1MACH and SISOCBOT programs, each analyzing data of the neolignan in question to predict the carbon skeleton of the compound. From these results, the global probability is computed and the most probable skeleton predicted. SISTEMAT predicted the skeletons of 75% of the 20 neolignans tested, in a rapid and simple procedure demonstrating its advantage for the

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4

Elyashberg, Mikhail. "Identification and structure elucidation by NMR spectroscopy." TrAC Trends in Analytical Chemistry 69 (June 2015): 88–97. http://dx.doi.org/10.1016/j.trac.2015.02.014.

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5

Grishaev, A., and M. Llinas. "Protein structure elucidation from NMR proton densities." Proceedings of the National Academy of Sciences 99, no. 10 (2002): 6713–18. http://dx.doi.org/10.1073/pnas.042114399.

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6

Anderson, GJ, and CA Smith. "Structure elucidation by NMR in organic chemistry." Biochemical Education 21, no. 3 (1993): 160. http://dx.doi.org/10.1016/0307-4412(93)90147-r.

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7

Delepierre, M. "Structure elucidation by NMR in organic chemistry." Biochimie 75, no. 9 (1993): 831–32. http://dx.doi.org/10.1016/0300-9084(93)90137-h.

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8

Sunaryanto, Rofiq, Bambang Marwoto, Tun Tedja Irawadi, Zainal Alim Mas’ud, and Liesbetini Hartoto. "ANTIBIOTIC COMPOUND FROM MARINE ACTINOMYCETES (Streptomyces sp A11): ISOLATION AND STRUCTURE ELUCIDATON." Indonesian Journal of Chemistry 10, no. 2 (2010): 219–25. http://dx.doi.org/10.22146/ijc.21464.

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Purification and structure elucidation of antibiotic produced by marine actinomycetes (Streptomyces sp A11) was conducted. Production of antibiotic was carried out by liquid fermentation using yeast and peptone medium for 5 days fermentation. Purification of antibiotic was carried out by silica gel 60 (Merck, 0.063-0.200 mm) column chromatography and preparative HPLC. Structure elucidation was carried out using ESI-MS, 1H NMR, 13C NMR, DEPT 13C NMR, and FTIR. This antibiotic was identified as cyclo (tyrosyl-prolyl) / (C14H16N2O3). This antibiotic had biological activity to Escherichia coli ATC

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9

Januar, Hedi Indra, Neviaty Putri Zamani, Dedi Soedharma, and Ekowati Chasanah. "Logic Structure Determination (LSD) as a Computer Assisted Structure Elucidation (Case) for Molecular Structure Determination of Cytotoxic Cembranoids from Soft Coral." Squalen Bulletin of Marine and Fisheries Postharvest and Biotechnology 11, no. 1 (2016): 1. http://dx.doi.org/10.15578/squalen.v11i1.177.

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The tropical Indonesian soft corals are a valuable resources that produce pharmacological cytotoxic cembranoids. However, manual structure determination into these compounds requires adequate knowledge of organic chemistry. This study presents the application of Logic Structure Determination (LSD), as a freeware Computer Assisted Structure Elucidation (CASE) for automatic molecular structure determination of cembranoid compounds from soft corals species. 12 Nuclear Magnetic Resonance (NMR) dataset of cytotoxic cembranoids were used to evaluate the accuracy of LSD in generating the possible str

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10

Kupče, Ēriks, and Tim D. W. Claridge. "Molecular structure from a single NMR supersequence." Chemical Communications 54, no. 52 (2018): 7139–42. http://dx.doi.org/10.1039/c8cc03296c.

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11

HIROTA, Hiroshi. "Structure Elucidation of Natural Organic Compounds by NMR." Journal of Synthetic Organic Chemistry, Japan 51, no. 6 (1993): 471–83. http://dx.doi.org/10.5059/yukigoseikyokaishi.51.471.

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12

Shockcor, John P., Robert M. Wurm, Ivin S. Silver, Ronald C. Crouch, and Gary E. Martin. "Metabolite structure elucidation using NMR micro-/nano-detection." Tetrahedron Letters 35, no. 28 (1994): 4919–22. http://dx.doi.org/10.1016/s0040-4039(00)73282-5.

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13

Manoharan, Karuppiah Pillai, Fan Jing Song, Tan Kwong Huat Benny, and Daiwen Yang. "Triterpenoids fromEugenia grandis: structure elucidation by NMR spectroscopy." Magnetic Resonance in Chemistry 45, no. 3 (2007): 279–81. http://dx.doi.org/10.1002/mrc.1954.

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14

Sette, Marco, Rainer Wechselberger, and Claudia Crestini. "Elucidation of Lignin Structure by Quantitative 2D NMR." Chemistry - A European Journal 17, no. 34 (2011): 9529–35. http://dx.doi.org/10.1002/chem.201003045.

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15

Radeglia, R. "Methods for Structure Elucidation by High-Resolution NMR." Zeitschrift für Physikalische Chemie 212, Part_1 (1999): 117–18. http://dx.doi.org/10.1524/zpch.1999.212.part_1.117.

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16

Laremore, Tatiana N., Mellisa Ly, Zhenqing Zhang, et al. "Domain structure elucidation of human decorin glycosaminoglycans." Biochemical Journal 431, no. 2 (2010): 199–205. http://dx.doi.org/10.1042/bj20100788.

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The structure of the GAG (glycosaminoglycan) chain of recombinantly expressed decorin proteoglycan was examined using a combination of intact-chain analysis and domain compositional analysis. The GAG had a number-average molecular mass of 22 kDa as determined by PAGE. NMR spectroscopic analysis using two-dimensional correlation spectroscopy indicated that the ratio of glucuronic acid to iduronic acid in decorin peptidoglycan was 5 to 1. GAG domains terminated with a specific disaccharide obtained by enzymatic degradation of decorin GAG with highly specific endolytic and exolytic lyases were an

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17

Ermanis, Kristaps, Kevin E. B. Parkes, Tatiana Agback, and Jonathan M. Goodman. "The optimal DFT approach in DP4 NMR structure analysis – pushing the limits of relative configuration elucidation." Organic & Biomolecular Chemistry 17, no. 24 (2019): 5886–90. http://dx.doi.org/10.1039/c9ob00840c.

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What computational methods should be used to achieve the most reliable result in computational structure elucidation? A study on the effect of quality and quantity of geometries on computational NMR structure elucidation performance is reported.

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18

Bijauliya, Rohit Kumar KUMAR, Pushpendra Kannojia, Pankaj Mishra, and Gaurav Kumar Pathak. "Isolation and Structure Elucidation of Quercetin like Structure from Dalbergia sissoo (Fabaceae)." Journal of Drug Delivery and Therapeutics 10, no. 3-s (2020): 6–11. http://dx.doi.org/10.22270/jddt.v10i3-s.4131.

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The present study was conducted to isolate and classify Dalbergia sissoo (L.) bioactive compounds. The genus consists of 300 species in India, including 25 species. The generic name Dalbergia honors the 18th century Swedish brothers Nils and Carl Dalberg. Various phytoconstituents of alkaloids, glycosides, flavanoids, tannins, saponins, sterols and terpenoids were isolated and classified from different parts of the plant. Thin Layer Chromatography, High Performance Thin Layer Chromatography, and Column Chromatography were used to isolate spots from the fraction of the crude extract to elucidat

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19

Nyquist, Richard A. "IR and/or NMR Spectra-Structure Correlations for Organonitrogen-Containing Compounds." Applied Spectroscopy 42, no. 4 (1988): 624–34. http://dx.doi.org/10.1366/0003702884429193.

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20

Weingarth, Markus, and Marc Baldus. "Solid-State NMR-Based Approaches for Supramolecular Structure Elucidation." Accounts of Chemical Research 46, no. 9 (2013): 2037–46. http://dx.doi.org/10.1021/ar300316e.

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21

Kapaev, Roman R., and Philip V. Toukach. "GRASS: semi-automated NMR-based structure elucidation of saccharides." Bioinformatics 34, no. 6 (2017): 957–63. http://dx.doi.org/10.1093/bioinformatics/btx696.

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22

Groscurth, S., T. Kühn, P. Kessler, and V. Rukachaisirikul. "Structure elucidation by combined use of MS and NMR." Planta Medica 81, S 01 (2016): S1—S381. http://dx.doi.org/10.1055/s-0036-1596171.

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23

Singh, Kawarpal, and Bernhard Blümich. "Desktop NMR for structure elucidation and identification of strychnine adulteration." Analyst 142, no. 9 (2017): 1459–70. http://dx.doi.org/10.1039/c7an00020k.

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24

Xiao, Ming, Wei Chen, Weiyao Li, et al. "Elucidation of the hierarchical structure of natural eumelanins." Journal of The Royal Society Interface 15, no. 140 (2018): 20180045. http://dx.doi.org/10.1098/rsif.2018.0045.

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Eumelanin is one of the most ubiquitous pigments in living organisms and plays an important role in coloration and UV protection. Because eumelanin is highly cross-linked and insoluble in solvents, the chemical structure is still not completely known. In this study, we used atomic force microscopy, X-ray photoelectron spectroscopy and solid-state nuclear magnetic resonance (NMR) to compare intact eumelanosomes (pigment granules mostly made of eumelanin) from four phylogentically distant species: cuttlefish ( Sepia officinalis ) inks, black fish crow ( Corvus ossifragus ) feathers, iridescent w

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25

Howarth, Alexander, Kristaps Ermanis, and Jonathan M. Goodman. "DP4-AI automated NMR data analysis: straight from spectrometer to structure." Chemical Science 11, no. 17 (2020): 4351–59. http://dx.doi.org/10.1039/d0sc00442a.

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A robust system for automatic processing and assignment of raw <sup>13</sup>C and <sup>1</sup>H NMR data DP4-AI has been developed and integrated into our computational organic molecule structure elucidation workflow.

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26

Hoffmann, Marie, Solène Miaskiewicz, Jean-Marc Weibel, Patrick Pale, and Aurélien Blanc. "Assigning regioisomeric or diastereoisomeric relations of problematic trisubstituted double-bonds through heteronuclear 2D selective J-resolved NMR spectroscopy." RSC Advances 5, no. 47 (2015): 37138–48. http://dx.doi.org/10.1039/c5ra03228h.

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Although one of the first 2D NMR methods, but so far neglected, selectiveJ-resolved NMR spectroscopy offers a unique opportunity to help organic chemists in structure elucidation, avoiding natural and non-natural product misassignments.

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27

DU, F., B. ZHANG, H. ZHOU, B. YAN, and L. CHEN. "Structure elucidation of nanoparticle-bound organic molecules by 1H NMR." TrAC Trends in Analytical Chemistry 28, no. 1 (2009): 88–95. http://dx.doi.org/10.1016/j.trac.2008.10.010.

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28

Wardell, J. L. "Structure elucidation by NMR in organic chemistry—a practical guide." Talanta 41, no. 1 (1994): 167. http://dx.doi.org/10.1016/0039-9140(94)80188-6.

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29

Yuste, Francisco, Héctor Barrios, Eduardo Díaz, et al. "The Ultraviolet Irradiation of Isoperezone Acetate. 2D NMR Structure Elucidation." Natural Product Letters 8, no. 3 (1996): 181–88. http://dx.doi.org/10.1080/10575639608044892.

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30

Jaun, Bernhard, Bruno Martinoni, Fabrizio Marazza, and Massimo Bertolin. "Structure Elucidation of Secalosides A and B by NMR Spectroscopy." Journal of Natural Products 60, no. 4 (1997): 361–65. http://dx.doi.org/10.1021/np960656z.

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31

Egyed, Orsolya, Aldo Taticchi, Lucio Minuti, and Eszter Gács-Baitz. "Structure Elucidation and NMR Characterization of Two New Cyclophane Derivatives." Structural Chemistry 15, no. 3 (2004): 247–52. http://dx.doi.org/10.1023/b:stuc.0000021534.39379.d8.

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32

Meiler, Jens, and Matthias Köck. "Novel methods of automated structure elucidation based on13C NMR spectroscopy." Magnetic Resonance in Chemistry 42, no. 12 (2004): 1042–45. http://dx.doi.org/10.1002/mrc.1424.

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33

Kupče, Ēriks, and Tim D. W. Claridge. "NOAH: NMR Supersequences for Small Molecule Analysis and Structure Elucidation." Angewandte Chemie International Edition 56, no. 39 (2017): 11779–83. http://dx.doi.org/10.1002/anie.201705506.

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34

Schopke, T. "ChemInform Abstract: Non-NMR Methods for Structure Elucidation of Saponins." ChemInform 32, no. 15 (2001): no. http://dx.doi.org/10.1002/chin.200115297.

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35

Schuetz, Anne, Takanori Murakami, Noboru Takada, Jochen Junker, Masaru Hashimoto, and Christian Griesinger. "RDC-Enhanced NMR Spectroscopy in Structure Elucidation of Sucro-Neolambertellin." Angewandte Chemie 120, no. 11 (2008): 2062–64. http://dx.doi.org/10.1002/ange.200705037.

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36

Ciechanowicz-Rutkowska, M., L. Ragona, F. Greco, L. Zetta, and M. Pegna. "Structure elucidation of two diphenylhydantoin derivatives via1H and13C NMR spectroscopy." Magnetic Resonance in Chemistry 33, no. 7 (1995): 586–91. http://dx.doi.org/10.1002/mrc.1260330716.

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37

Schuetz, Anne, Takanori Murakami, Noboru Takada, Jochen Junker, Masaru Hashimoto, and Christian Griesinger. "RDC-Enhanced NMR Spectroscopy in Structure Elucidation of Sucro-Neolambertellin." Angewandte Chemie International Edition 47, no. 11 (2008): 2032–34. http://dx.doi.org/10.1002/anie.200705037.

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38

Kupče, Ēriks, and Tim D. W. Claridge. "NOAH: NMR Supersequences for Small Molecule Analysis and Structure Elucidation." Angewandte Chemie 129, no. 39 (2017): 11941–45. http://dx.doi.org/10.1002/ange.201705506.

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39

HIROTA, H. "ChemInform Abstract: Structure Elucidation of Natural Organic Compounds by NMR." ChemInform 24, no. 46 (2010): no. http://dx.doi.org/10.1002/chin.199346315.

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40

Steinbeck, Christoph. "LUCY—A Program for Structure Elucidation from NMR Correlation Experiments." Angewandte Chemie International Edition in English 35, no. 17 (1996): 1984–86. http://dx.doi.org/10.1002/anie.199619841.

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41

Esatbeyoglu, Tuba, Beate Jaschok-Kentner, Victor Wray, and Peter Winterhalter. "Structure Elucidation of Procyanidin Oligomers by Low-Temperature1H NMR Spectroscopy." Journal of Agricultural and Food Chemistry 59, no. 1 (2011): 62–69. http://dx.doi.org/10.1021/jf1032334.

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42

Buděšínský, Miloš, Gerard Nowak, Urszula Rychłewska, et al. "Structure of Sesquiterpenic Lactones of Some Species of Subtribe Centaureinae DUMORT." Collection of Czechoslovak Chemical Communications 59, no. 5 (1994): 1175–202. http://dx.doi.org/10.1135/cccc19941175.

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The authors describe in full the elucidation of complete structures of guaianolide and germacranolide lactones, isolated from some species of genera Centaurea L., Chartolepis CASS. and others belonging to subtribe Centaureinae DUMORT. The structures were determined mainly on the basis of detailed analysis of 1H NMR and CD spectra. The structure of linichlorin B (XV) was determined by X-ray diffraction analysis.

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43

Javed, Muhammad Asadullah, Susanna Ahola, Pär Håkansson, et al. "Structure and dynamics elucidation of ionic liquids using multidimensional Laplace NMR." Chem. Commun. 53, no. 80 (2017): 11056–59. http://dx.doi.org/10.1039/c7cc05493a.

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44

Fuwa, Haruhiko. "Structure determination, correction, and disproof of marine macrolide natural products by chemical synthesis." Organic Chemistry Frontiers 8, no. 14 (2021): 3990–4023. http://dx.doi.org/10.1039/d1qo00481f.

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45

Atun, Sri, Nurfina Aznam, Retno Arianingrum, and Masatake Niwa. "BALANOCARPOL AND HEIMIOL A, TWO RESVERATROLS DIMER FROM STEM BARK Hopea mengarawan (Dipterocarpaceae)." Indonesian Journal of Chemistry 6, no. 1 (2010): 75–78. http://dx.doi.org/10.22146/ijc.21777.

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Isolation and structure elucidation of two resveratrols dimer, namely balanocarpol (1) and heimiol A (2) from stem bark of Hopea mengarawan had been done. The isolation of those compounds was carried out by chromatographic method and structure elucidation was performed by interpretation of spectroscopic data, including UV, IR, 1H and 13C NMR 1D and 2D, and FABMS. Keywords: Balanocarpol; Heimiol A; Dipterocarpaceae

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46

Fotso, Serge, Rajendra P. Maskey, Iris Grün-Wollny, and Hartmut Laatsch. "Isolation, Structure Elucidation and Activity of Anthracycline Acetates from a Terrestrial Streptomyces sp." Zeitschrift für Naturforschung B 58, no. 12 (2003): 1242–46. http://dx.doi.org/10.1515/znb-2003-1215.

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The red coloured ethyl acetate extract of the Streptomyces sp. isolate GW37/3236 delivered the two new antibiotics 13-O-acetyl-bisanhydro-13-dihydrodaunomycinone (3c) and 4,13-O-diacetylbisanhydro- 4-O-demethyl-13-dihydrodaunomycinone (3d) and additionally several known compounds. The quinones 3c and 3d are the first naturally occurring quinone acetates. Their structures were derived by comparison of the NMR data with those of bisanhydro-13-dihydrodaunomycinone (3b) and by interpretation of the 2D NMR data accompanied by the molecular weight and formula. 2-Acetamido-3-hydroxybenzamide (5) was

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47

Gschwind, Ruth M. "Organocuprates and Diamagnetic Copper Complexes: Structures and NMR Spectroscopic Structure Elucidation in Solution." Chemical Reviews 108, no. 8 (2008): 3029–53. http://dx.doi.org/10.1021/cr800286r.

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48

Walker, Gregory S., and Thomas N. O'Connell. "Comparison of LC-NMR and conventional NMR for structure elucidation in drug metabolism studies." Expert Opinion on Drug Metabolism & Toxicology 4, no. 10 (2008): 1295–305. http://dx.doi.org/10.1517/17425255.4.10.1295.

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49

Ayer, William A., Monika Wichlacz, and Latchezar S. Trifonov. "Annotinine revisited. A new pentacyclo[7.3.3.01,13.02,12.05,13]pentadecane ester and other products derived from annotinine." Canadian Journal of Chemistry 77, no. 9 (1999): 1514–20. http://dx.doi.org/10.1139/v99-167.

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Several annotinine derivatives were prepared and their conformations were determined on the basis of 1D NMR and 2D NMR spectra (GCOSY, HMQC, HMBC, TROESY). One of these compounds has new unique 5-ring skeleton.Key words: alkaloids, chemical tranformations, structure elucidation, conformation.

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50

Maskey, R. P., H. Lessmann, S. Fotso, I. Grün-Wollny, H. Lackner, and H. Laatsch. "Juglomycins G-J: Isolation from Streptomycetes and Structure Elucidation." Zeitschrift für Naturforschung B 60, no. 2 (2005): 183–88. http://dx.doi.org/10.1515/znb-2005-0210.

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From the Streptomyces spp. 815 and GW4184, four new 4-juglon-2-ylbutyric acid derivatives, the juglomycins G - J (3a, 4a, 4c, 5c), have been isolated and characterised. The structures were derived from the 1D and 2D NMR data and mass spectra and confirmed by comparison with structurally related compounds. The absolute configuration was deduced from the CD spectra. The new natural products exhibited weak antibacterial activity similar to juglomycin A (5a).

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