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Journal articles on the topic '1H NMR- analysis'

Author: Grafiati

Published: 7 June 2025

Last updated: 2 August 2025

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1

Kim, Jongphil, Hin Kyeol Woo, Dixon Vimalajeewa, and Brani Vidakovic. "Analysis and classification of 1H-NMR spectra by multifractal analysis." PLOS ONE 18, no. 6 (2023): e0286205. http://dx.doi.org/10.1371/journal.pone.0286205.

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The objective of this research focuses on the development of a statistical methodology able to answer the question of whether variation in the intake of sulfur amino acids (SAA) affects the metabolic process. Traditional approaches, which evaluate specific biomarkers after a series of preprocessing procedures, have been criticized as not being fully informative, as well as inappropriate for translation of methodology. Rather than focusing on particular biomarkers, our proposed methodology involves the multifractal analysis that measures the inhomogeneity of regularity of the proton nuclear mag

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2

Penchev, Plamen N., Stefka R. Nachkova, Tonka A. Vasileva, and Petko I. Bozov. "1H and 13C NMR Analysis of the neo-Clerodane Diterpenoid Scutecyprin." Natural Product Communications 9, no. 8 (2014): 1934578X1400900. http://dx.doi.org/10.1177/1934578x1400900803.

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The 1H and 13C NMR spectra of the neo-clerodane diterpenoid scutecyprin were completely assigned by using a combination of 2D NMR experiments, which included 1H-1H COSY, HSQC, HMBC and NOESY sequences.

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3

Le Mao, Inès, Grégory Da Costa, and Tristan Richard. "<sup>1</sup>H-NMR metabolomics for wine screening and analysis." OENO One 57, no. 1 (2023): 15–31. http://dx.doi.org/10.20870/oeno-one.2023.57.1.7134.

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The number of metabolomic studies has grown steadily over the last twenty years. Among the fields of application, food sciences are broadly represented. Proton NMR (1H-NMR) is a commonly used technique for metabolomics and is particularly suitable for wine analysis, because the major wine constituents are highly dependent on biotic and abiotic conditions. 1H-NMR-based metabolomics were used first to guarantee the authenticity of wines, and more recently to determine the impact of viticultural or oenological practices using both targeted and untargeted protocols. This state-of-the-art review co

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4

Clemente, Joyce S., Edward G. Gregorich, André J. Simpson, Rajeev Kumar, Denis Courtier-Murias, and Myrna J. Simpson. "Comparison of nuclear magnetic resonance methods for the analysis of organic matter composition from soil density and particle fractions." Environmental Chemistry 9, no. 1 (2012): 97. http://dx.doi.org/10.1071/en11096.

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Environmental contextThe association of specific organic matter (OM) compounds with clay mineral surfaces is believed to protect these compounds from degradation and thus result in long-term protection in soil. The molecular-level composition of soil OM associated with soil fractions was measured and compared using solid-state 13C nuclear magnetic resonance (NMR) and solution-state 1H NMR methods. Combining these methods allowed more detailed characterisation of OM associated with different soil fractions and will improve the understanding of OM dynamics in soil. AbstractOrganic matter (OM) as

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5

Porzel, Andrea, Volker Marquardt, Günter Adam, Georges Massiot, and Dieter Zeigan. "1H and13C NMR analysis of brassinosteroids." Magnetic Resonance in Chemistry 30, no. 7 (1992): 651–57. http://dx.doi.org/10.1002/mrc.1260300714.

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6

Shashkov, Alexander S., Dmitry E. Tsvetkov, Alexey A. Grachev, et al. "Structural Analysis of Antibiotic INA 9301 from Amycolatopsis Orientalis." Natural Product Communications 3, no. 10 (2008): 1934578X0800301. http://dx.doi.org/10.1177/1934578x0800301010.

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The dalbaheptide antibiotic INA 9301 was isolated from a culture of Amycolatopsis orientalis. By using a combination of mass spectrometry and NMR spectroscopy, INA 9301 was assessed as N,N-dimethylvancomycin. Detailed 13C NMR characteristics of INA9301 in D2O and DMSO- d 6 are presented, together with 2D 1H-1H ROESY and 1H-13C gHMBC data, which confirmed the configurations of the asymmetric centers and spatial conformational shape of the molecule in aqueous solution.

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7

Zhou, Qifan, Fangyu Du, Yajie Shi, Ting Fang, and Guoliang Chen. "Synthesis and Analysis of 1-Methyl-4-Phenyl-1H-Imidazol-2-Amine." Journal of Chemical Research 42, no. 12 (2018): 608–10. http://dx.doi.org/10.3184/174751918x15414286606248.

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A practical synthetic route to an important pharmaceutical intermediate 1-methyl-4-phenyl-1H-imidazol-2-amine, via a three-step sequence involving cyclisation, hydrolysis and methylation, is reported. In the process of optimisation, a novel chemical entity was isolated and confirmed to be 2,6-diphenyl-1H-imidazo[1,2-a]imidazole by MS, 1H NMR and 13C NMR. The scale-up experiment was carried out to provide 1-methyl-4-phenyl-1H-imidazol-2-amine in 27.4% total yield.

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8

SILWOOD, C., M. GROOTVELD, E. LYNCH, and B. MILLS. "Two-dimensional 1H-1H and 1H-13C NMR Analysis of Human Saliva." Biochemical Society Transactions 28, no. 1 (2000): A45. http://dx.doi.org/10.1042/bst028a045b.

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9

Yaoita, Yasunori, and Koichi Machida. "Conformational Assignments of Thujopsene and Related Compounds." Natural Product Communications 14, no. 9 (2019): 1934578X1987893. http://dx.doi.org/10.1177/1934578x19878936.

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Conformational analysis suggests that thujopsene (1) can exist as 2 possible conformations, steroidal and nonsteroidal. The conformation of 1 has been investigated using a NMR spectroscopic method. Analyses of the 1H NMR, ROESY, and long-range 1H-1H COSY spectra indicate that 1 exists in a steroidal conformation. Although the conformations of related compounds 2 and 3 were originally assigned as nonsteroidal, careful reexamination of the published NMR data indicates that both compounds exist in a steroidal conformation.

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10

Spiteller, Peter, Jovan Jovanovic, and Michael Spiteller. "NMR analysis of (1S, 1aR, 6aR)-2’, 3’, 6, 6a-tetrahydrospiro cycloprop a indene-1(1aH), 1’- 1H indene." Journal of the Serbian Chemical Society 70, no. 10 (2005): 1133–36. http://dx.doi.org/10.2298/jsc0510133s.

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The aldol condensation product of 1H-indan-1-one, (2E)-2-(2,3-dihydro-1H-in den-1-ylidene)-2,3-dihydro-1H-inden-1-one, subjected to Huang?Minlon reduction conditions was shown, via 1D and 2D NMR analysis, to be a mixture of (1S,1aR,6aR)-2?,3?,6,6a-tetrahydro-spiro cycloprop a indene-1(1aH),1? 1H indene and its 1R,1aS,6aS enantiomer and not 2,3,1?,3?-tetrahydro- 1,2? -biindenylidene as originally expected. The full NMR assignment, the coupling constants in the proton NMR, and the couplings in the HMBC and NOESY of the title compound are summarized in the Table.

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11

Nordon, Alison, Céline Meunier, Colin A. McGill, and David Littlejohn. "Comparison of Calibration Methods for the Monitoring of a Fluorobenzene Batch Reaction Using Low-Field 19F NMR, 1H NMR, NIR, and Raman Spectrometries." Applied Spectroscopy 56, no. 4 (2002): 515–20. http://dx.doi.org/10.1366/0003702021954971.

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The suitability of different process spectrometry techniques has been assessed, in terms of calibration requirements, accuracy, and precision, for the at-line monitoring of the sulfonation of fluorobenzene. Partial least-squares (PLS) calibration was required to analyze the spectra obtained by NIR spectrometry and low-field (29.1 MHz) 1H NMR spectrometry. The low-field (27.4 MHz) 19F NMR spectra contained well-resolved signals for the three fluorine containing compounds and univariate calibration was adequate. The Raman spectra of two of the compounds exhibited fluorescence and so this techniq

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12

BALASHOV, M. S., K. A. KIRSHANOV, R. V. TOMS, N. V. SUVOROV, and A. YU GERVALD. "Determination of the quantitative and qualitative composition of unsaturated polyester resins by NMR spectroscopy." Plasticheskie massy 1, no. 1-2 (2022): 28–33. http://dx.doi.org/10.35164/0554-2901-2022-1-2-28-33.

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Qualitative and quantitative composition of unsaturated polyester resin derived from known monomers mixture was investigated by means of NMR spectroscopy. To obtain the most comprehensive data of polyester microstructure 1H, 13C и {1H;1H} COSY NMR spectra were registered. NMR spectroscopy has been proven to be accurate and highly reliable method for composition analysis of unsaturated polyester resins.

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13

Wu, Nao, Stéphane Balayssac, Saïda Danoun, Myriam Malet-Martino, and Véronique Gilard. "Chemometric Analysis of Low-field 1H NMR Spectra for Unveiling Adulteration of Slimming Dietary Supplements by Pharmaceutical Compounds." Molecules 25, no. 5 (2020): 1193. http://dx.doi.org/10.3390/molecules25051193.

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The recent introduction of compact or low-field (LF) NMR spectrometers that use permanent magnets, giving rise to proton (1H) NMR frequencies between 40 and 80 MHz, have opened up new areas of application. The two main limitations of the technique are its insensitivity and poor spectral resolution. However, this study demonstrates that the chemometric treatment of LF 1H NMR spectral data is suitable for unveiling medicines as adulterants of slimming dietary supplements (DS). To this aim, 66 DS were analyzed with LF 1H NMR after quick and easy sample preparation. A first PLS-DA model built with

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14

Wu, Wenxin, Chenlong Wang, Pinhui Zhao, et al. "The Fingerprint Identification of Asphalt Aging Based on 1H-NMR and Chemometrics Analysis." Materials 15, no. 19 (2022): 6825. http://dx.doi.org/10.3390/ma15196825.

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In this study, the chemical structure of asphalt aging was analyzed and identified based on 1H-NMR quantitative technology and chemometrics analysis. The characteristic full component information of 30 samples before and after aging from 5 different oil sources was measured by 1H-NMR, and the results were converted into a data matrix. This study used PCA, HAC, OPLS-DA, and Fisher discriminant analysis to evaluate the change rules of the chemical composition of asphalt from different oil sources after aging. The results showed that the 1H-NMR spectra of 30 asphalt samples were very similar, and

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15

Shabalin, Konstantin, Kirill Nerinovski, Alexander Yakimov, et al. "NAD Metabolome Analysis in Human Cells Using 1H NMR Spectroscopy." International Journal of Molecular Sciences 19, no. 12 (2018): 3906. http://dx.doi.org/10.3390/ijms19123906.

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Nicotinamide adenine dinucleotide (NAD) and its phosphorylated form, NADP, are the major coenzymes of redox reactions in central metabolic pathways. Nicotinamide adenine dinucleotide is also used to generate second messengers, such as cyclic ADP-ribose, and serves as substrate for protein modifications including ADP-ribosylation and protein deacetylation by sirtuins. The regulation of these metabolic and signaling processes depends on NAD availability. Generally, human cells accomplish their NAD supply through biosynthesis using different forms of vitamin B3: Nicotinamide (Nam) and nicotinic a

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16

Jovanovic, Jovan, Michael Spiteller, and Peter Spiteller. "NMR analysis of 2-(2’,3’-dihydro-1’H-inden-1’-yl)-1H-indene." Journal of the Serbian Chemical Society 66, no. 11-12 (2001): 753–63. http://dx.doi.org/10.2298/jsc0112753j.

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1H, 13Cand two dimensional NMR analyses were applied to determine the NMR parameters of 2-(2?,3?-dihydro-1?H-inden-1?-yl)-1H-indene. The chemical shifts of all the H- and C-atoms, as well as the appropriate coupling constants were determined and the complete NMR resonance assignments of the molecule are given. The predicted patterns of the four different H atoms of the two methylene groups of the indane structural element coincided completely with the complex patterns in the NMR spectra.

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17

Lia, Frederick, Benjamin Vella, Marion Zammit Mangion, and Claude Farrugia. "Application of 1H and 13C NMR Fingerprinting as a Tool for the Authentication of Maltese Extra Virgin Olive Oil." Foods 9, no. 6 (2020): 689. http://dx.doi.org/10.3390/foods9060689.

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The application of 1H and 13C nuclear magnetic resonance (NMR) in conjunction with chemometric methods was applied for the discrimination and authentication of Maltese extra virgin olive oils (EVOOs). A total of 65 extra virgin olive oil samples, consisting of 30 Maltese and 35 foreign samples, were collected and analysed over four harvest seasons between 2013 and 2016. A preliminary examination of 1H NMR spectra using unsupervised principle component analysis (PCA) models revealed no significant clustering reflecting the geographical origin. In comparison, PCA carried out on 13C NMR spectra r

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18

Boiadjiev, Stefan E., and David A. Lightner. "Circular Dichroism and Conformational Analysis of Diastereomeric Bicamphors." Collection of Czechoslovak Chemical Communications 65, no. 4 (2000): 477–89. http://dx.doi.org/10.1135/cccc20000477.

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Stereospecific syntheses afforded endo,endo- (1) and exo,exo- (2) bicamphors, while the third possible diastereomeric exo,endo-bicamphor (3) originated from nonselective camphor radical dimerization. The stereochemistry of bicamphor linkage was confirmed by 1H NMR analysis. Chiroptical and ultraviolet spectral data are presented for the three diastereomers 1-3 to show interchromophoric interaction. Conformational analysis to evaluate the relative orientation of each pair of carbonyl chromophores was accomplished by 1H NMR spectroscopy and molecular mechanics calculations.

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19

Lundquist, Knut, and Kaye Stern. "Analysis of lignins by 1H NMR spectroscopy." Nordic Pulp & Paper Research Journal 4, no. 3 (1989): 210–13. http://dx.doi.org/10.3183/npprj-1989-04-03-p210-213.

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20

Cuperlovic-Culf, Miroslava, Dean Ferguson, Adrian Culf, Pier Morin, and Mohamed Touaibia. "1H NMR Metabolomics Analysis of Glioblastoma Subtypes." Journal of Biological Chemistry 287, no. 24 (2012): 20164–75. http://dx.doi.org/10.1074/jbc.m111.337196.

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21

McGowan, P. E., J. Reglinski, R. Wilson, J. J. Walker, S. Wisdom, and J. H. McKillop. "Quantitative 1H-NMR analysis of amniotic fluid." Journal of Pharmaceutical and Biomedical Analysis 11, no. 8 (1993): 629–32. http://dx.doi.org/10.1016/0731-7085(93)80167-y.

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22

Mesilaakso, Markku, Maija Moilanen, and Erkki Rahkamaa. "1H and13C NMR analysis of some trichothecenes." Archives of Environmental Contamination and Toxicology 18, no. 3 (1989): 365–73. http://dx.doi.org/10.1007/bf01062361.

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23

Tutunjian, P. N., H. J. Vinegar, and W. A. Edelstein. "Automated core analysis by 1H NMR spectroscopy." Magnetic Resonance Imaging 9, no. 5 (1991): 859–64. http://dx.doi.org/10.1016/0730-725x(91)90389-4.

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24

Dekic, Vidoslav, Biljana Dekic, and Niko Radulovic. "1H and 13C NMR spectral assignments of an amino acid-coumarin hybrid." Facta universitatis - series: Physics, Chemistry and Technology 11, no. 1 (2013): 101–7. http://dx.doi.org/10.2298/fupct1301101d.

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Synthesis and detailed spectral analysis of a new 4-substituted coumarin-amino acid derivate are presented in this paper. A new glycine derivate of (3-nitro-2-oxo-2H-chromen-4-yl)amino]acetate was prepared by condensation of 4-chloro-3-nitrocoumarin and ethyl glycinate hydrochloride. The complete assignment of 1H and 13C NMR chemical shifts of the synthesized compound was carried out by the aid of a combination of 1D (1H and 13C NMR) and 2D (1H-1H-COSY, NOESY, HSQC and HMBC) NMR experiments.

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25

Pineda-Alegría, Jesús Antonio, Luis Manuel Peña-Rodríguez, Alexandre Cardoso-Taketa, et al. "1H-NMR Metabolomic Study of the Mushroom Pleurotus djamor for the Identification of Nematocidal Compounds." Pharmaceuticals 17, no. 5 (2024): 580. http://dx.doi.org/10.3390/ph17050580.

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Due to the increasing populations of anthelmintic-resistant gastrointestinal nematodes and as a consequence of the adverse effects of synthetic drugs, this study focuses on the search for secondary metabolites with nematocidal activity from the edible mushroom Pleurotus djamor using The proton nuclear magnetic resonance (1H-NMR) metabolomics. The highest activity was shown by the ethyl acetate fractions of mycelium (EC50 290.8 µg/mL) and basidiomes (EC50 282.7 µg/mL). Principal component analysis (PCA) and hierarchical data analysis (HCA) of the 1H-NMR metabolic profiles data showed that the e

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26

Pulido, Ninna, Johana M. Guevara-Morales, Alexander Rodriguez-López, et al. "1H-Nuclear Magnetic Resonance Analysis of Urine as Diagnostic Tool for Organic Acidemias and Aminoacidopathies." Metabolites 11, no. 12 (2021): 891. http://dx.doi.org/10.3390/metabo11120891.

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The utility of low-resolution 1H-NMR analysis for the identification of biomarkers provided evidence for rapid biochemical diagnoses of organic acidemia and aminoacidopathy. 1H-NMR, with a sensitivity expected for a field strength of 400 MHz at 64 scans was used to establish the metabolomic urine sample profiles of an infant population diagnosed with small molecule Inborn Errors of Metabolism (smIEM) compared to unaffected individuals. A qualitative differentiation of the 1H-NMR spectral profiles of urine samples obtained from individuals affected by different organic acidemias and aminoacidop

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27

Runge, Troy M., and Arthur J. Ragauskas. "NMR Analysis of Oxidative Alkaline Extraction Stage Lignins." Holzforschung 53, no. 6 (1999): 623–31. http://dx.doi.org/10.1515/hf.1999.103.

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Summary Chlorine dioxide delignified pulp was subjected to various oxidative alkaline extraction stages (EAr, E, EO, EP, and EPO) from which the residual and effluent lignins were isolated and characterized by 1H and 13C NMR. Results of the NMR analyses indicate an increase in unconjugated carboxyl content of the lignins with the alkali treatment; a decrease in phenolic and formyl groups with oxidant reinforcement, especially oxygen; and an enrichment in aromatic methoxyl groups with increasing amount of oxidant reinforcement. The alkaline extracted pulps were further treated to a second chlor

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28

Moghaddam, Samira Nazari, Akbar Raissi Shabari, Fahimeh Sabbaghi, Mehrdad Pourayoubi, and Abdul Ajees Abdul Salam. "Dicyclohexylammonium O,O’-Diphenyl Phosphate, [(C6H11)2NH2][(C6H5O)2P(O)(O)]: Spectroscopic Study, Crystal Structure, and Hirshfeld Surface Analysis." Molbank 2019, no. 1 (2019): M1051. http://dx.doi.org/10.3390/m1051.

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The title salt, [(C6H11)2NH2][(C6H5O)2P(O)(O)], crystallizes in the chiral space group P212121, composed of achiral cation and anion components. The strong charge-assisted N–H…O hydrogen bonds build a linear assembly along the a axis, including a non-centrosymmetric C22(6) chain graph-set motif. The intra and intermolecular C–H…O interactions as well as the C–H…π-electron ring interactions also exist in the crystal structure. Fingerprint plots are used for a detailed investigation of intermolecular interactions participating in the crystal packing. The spectroscopic features (IR, 1H NMR, 13C{1

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29

Mesilaakso, Markku, Eeva-Liisa Tolppa, and Paula Nousiainen. "Analysis of 1H and 13C{1H} NMR Spectral Parameters of Diphenylchloroarsine, Diphenylcyanoarsine, and 10-Chloro- 5,10-Dihydrophenarsazine: Identification of the Compounds through Reference to Simulated Spectra." Applied Spectroscopy 51, no. 5 (1997): 733–37. http://dx.doi.org/10.1366/0003702971940891.

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The 1H and 13C{1H} nuclear magnetic resonance (NMR) spectra of diphenylchloroarsine, diphenylcyanoarsine, and 10-chloro-5,10-dihydrophenarsazine were recorded from samples prepared in CDCl3, CD2Cl2, and (CD3)2CO. Spectra were analyzed, and detailed 1H NMR spectral parameters were determined by iterative analysis. Simulation of spectra and their use as reference spectra for identification of the compounds under different conditions are discussed.

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30

Piryaei, Forozan, Nahid Shajari, and Hooriye Yahyaei. "Efficient ZrO(NO3)2.2H2O Catalyzed Synthesis of 1H-Indazolo[1,2-b] phthalazine-1,6,11(13H)-triones and Electronic Properties Analyses, Vibrational Frequencies, NMR Chemical Shift Analysis, MEP: A DFT Study." Heteroatom Chemistry 2020 (March 1, 2020): 1–13. http://dx.doi.org/10.1155/2020/9483520.

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The synthesis of 1H-indazolo[1,2-b]phthalazine-1,6,11(13H)-trione derivatives, using one-pot three-component condensation reaction of 3-nitrophthalic anhydride, hydrazine monohydrate, dimedone, and aromatic aldehydes in the presence of ZrO(NO3)2.2H2O as the novel catalyst and in reflux conditions in EtOH was reported. Quantum theoretical calculations for three structures of compounds (5a, 5b, and 5c) were performed using the Hartree–Fock (HF) and density functional theory (DFT). From the optimized structure, geometric parameters were obtained and experimental measurements were compared with th

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31

Sudhalakshmi, J., and D. K. Rajathi. "Material Synthesis, Spectral, Optical and Antimicrobial Activity of Imidazolium Based Aldehydic Ionic Liquids: 1–Ethyl-3-methyl-2-(2-oxo-ethyl)-3H-imidazol-1-ium bromide (I) and 1-butyl-3-methyl-2-(2-oxo-ethyl)-3H-imidazol-1-ium chloride (II)." Journal of Scientific Research 15, no. 3 (2023): 793–806. http://dx.doi.org/10.3329/jsr.v15i3.63522.

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We successfully produced imidazolium aldehydes from imidazolium alcohols for the first time using copper wire and no oxidizing agents. The findings of IR, UV, 1H-NMR, and 13C-NMR spectral examinations all indicated complete Oxidation of the alcohols, which was further demonstrated by those findings. The oxidation technique was used to create the ionic liquids 1-ethyl-3-methyl-2-(2-oxo-ethyl)-3H-imidazol-1-ium; bromide and 1-butyl-3-methyl-2-(2-oxo-ethyl)-3H-imidazol-1-ium; chloride. Using elemental and spectral analyses confirmed the structure of the synthesized compounds (I) and (II). FT-IR a

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32

Balayssac, Stéphane, Gaëtan Assemat, Saïda Danoun, Myriam Malet-Martino, and Véronique Gilard. "Quantitative 1H and 13C NMR and Chemometric Assessment of 13C NMR Data: Application to Anabolic Steroid Formulations." Molecules 30, no. 9 (2025): 2060. https://doi.org/10.3390/molecules30092060.

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This study investigates the potential of 1H and 13C NMR for the characterization and classification of anabolic androgenic steroids (AASs) in various formulations. First, twenty AAS formulations, including tablets, capsules, and injectable solutions, were analyzed using 1H NMR for the qualitative identification and quantification of active compounds. The results revealed discrepancies between the labeled and detected substances in several samples, highlighting issues related to product mislabeling and potential health risks. Then, twelve oil-based injectable formulations were examined using 13

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33

Zinad, Dhafer, Dunya AL-Duhaidahaw, Ahmed Al-Amiery, and Abdul Kadhum. "N-[4-(1-Methyl-1H-imidazol-2-yl)-2,4′-bipyridin-2′-yl]benzene-1,4-diamine." Molbank 2018, no. 4 (2018): M1030. http://dx.doi.org/10.3390/m1030.

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N-[4-(1-Methyl-1H-imidazol-2-yl)-2,4′-bipyridin-2′-yl]benzene-1,4-diamine was synthesized with a good yield by the reaction of 2′-chloro-4-(1-methyl-1H-imidazol-2-yl)-2,4′-bipyridine with 4-phenylenediamine. The functionalization of the pyridine was accomplished by a nucleophilic aromatic substitution (SNAr) reaction that afforded the target compound. The synthesized compound was characterized by chemical analysis, which includes nuclear magnetic resonance (NMR) (1H-NMR and 13C-NMR), Thin Layer Chromatography-Mass Spectrometry (TLC-MS), high- performance liquid chromatography (HPLC), Gas Chrom

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34

Or Rashid, Md Harun, Md Abdul Gafur, Md Moklesur Rahman Sarker, and Nurul Karim. "A Spinasteryl Glycoside from Ipomoea turpethum L. Herb (Stem) Growing in Bangladesh." Journal of Bangladesh Academy of Sciences 36, no. 1 (2012): 13–17. http://dx.doi.org/10.3329/jbas.v36i1.10906.

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Chromatographic purification and spectroscopic analysis of the constituents from the stem extract of Ipomoea turpethum L. reported 22, 23-dihydro-?-spinasteryl-?-D glucoside (H-1) in addition to salicylic acid and N-p-comaryltyramine. The structures were elucidated by spectroscopic analysis including 1H-NMR and 13C-NMR, 1H-1H COSY, 1H-13C COSY, HMQC, HMBC, UV and IR spectroscopy. 22, 23-dihydro-?-spinasteryl-?-D-glucoside is first reported from Ipomoea turpethum. DOI: http://dx.doi.org/10.3329/jbas.v36i1.10906 Journal of Bangladesh Academy of Sciences, Vol. 36, No. 1, 13-17, 2012

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35

Ishida, Hiroyuki, Tadashi Iwachido, Naomi Hayama, Ryuichi Ikeda, Mifune Terashima, and Daiyu Nakamura. "Self-Diffusion and Reorientation of Methylammonium Ions in (CH3NH3)2ZnCl4 Crystals as Studied by 1H-NMR." Zeitschrift für Naturforschung A 44, no. 8 (1989): 741–46. http://dx.doi.org/10.1515/zna-1989-0811.

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Abstract Differential thermal analysis, differential scanning calorimetry, and measurements of the 1H spin-lattice relaxation times and second moments of 1H-NMR absorptions were performed on methylammonium tetrachlorozincate (II) crystals over a wide temperature range. A solid-solid phase transition was located at 477 K. From the 1H-NMR experiments it was found that the cations undergo overall reorientation as well as three dimensional translational self-diffusion in the high-temperature phase. In the low-temperature phase, a 120° reorientational motion of the CH3 and NH3+ groups of the cation

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36

Gunawan, Ramdhan, and Asep Bayu Dani Nandiyanto. "How to Read and Interpret 1H-NMR and 13C-NMR Spectrums." Indonesian Journal of Science and Technology 6, no. 2 (2021): 267–98. http://dx.doi.org/10.17509/ijost.v6i2.34189.

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Nuclear magnetic resonance spectroscopy or NMR is a chemical instrument that can be used to evaluate the structure of a chemical compound other than FTIR, GC-MS, and HPLC. NMR spectroscopy commonly used for compound analysis is 1H-NMR and 13C-NMR. Techniques can be used to determine the structure conformation, the number of protons, and the number of carbons in the structure of a chemical compound. So far, there have been many publications related to the use of this spectroscopic technique. However, the steps in reading and interpreting the spectra of both 1H-NMR and 13C-NMR are not described

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Wu, Jun, Haixin Ding, Minyi Li, and Si Zhang. "Xylogranatin E, a New Phragmalin with a Rare Oxygen Bridge between C1 and C29, from the Fruit of a Chinese Mangrove Xylocarpus granatum." Zeitschrift für Naturforschung B 62, no. 4 (2007): 569–72. http://dx.doi.org/10.1515/znb-2007-0414.

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Xylogranatin E, the second phragmalin with a rare oxygen bridge between C1 and C29 found in nature, was isolated from the fruit of a Chinese mangrove, Xylocarpus granatum. Its structure was determined by spectroscopic analysis. Complete assignment of 1H and 13C NMR data of xylogranatin E was achieved by 2D NMR techniques, including 1H-1H COSY, HSQC, HMBC and NOESY spectra.

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Yuan, Tao, Xin-yu Wen, Zhi-qiang Zhang, and Yi Huang. "Production Area Discrimination of Ophiopogon japonicus Using 1H-NMR Fingerprints and Stoichiometric Method." Asian Plant Research Journal 11, no. 5 (2023): 11–18. http://dx.doi.org/10.9734/aprj/2023/v11i5221.

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Objective: Compared the nuclear magnetic resonance (NMR) fingerprint spectra of Ophiopogon japonicus from three planted regions in Sichuan province and used multiple stoichiometric methods to distinguish these medicinal material's production areas. Methods: The 1H-NMR data of three Ophiopogon japonicus-producing areas in Sichuan province were obtained. Three stoichiometric methods---similarity analysis, clustering analysis, and principal component analysis (PCA) were used to analyze these 1H-NMR characteristics. Results: There were significant differences in Ophiopagon japonicus fr

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Czernek, Jiří, and Jiří Brus. "A Volumetric Analysis of the 1H NMR Chemical Shielding in Supramolecular Systems." International Journal of Molecular Sciences 22, no. 7 (2021): 3333. http://dx.doi.org/10.3390/ijms22073333.

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The liquid state NMR chemical shift of protons is a parameter frequently used to characterize host–guest complexes. Its theoretical counterpart, that is, the 1H NMR chemical shielding affected by the solvent (1H CS), may provide important insights into spatial arrangements of supramolecular systems, and it can also be reliably obtained for challenging cases of an aggregation of aromatic and antiaromatic molecules in solution. This computational analysis is performed for the complex of coronene and an antiaromatic model compound in acetonitrile by employing the GIAO-B3LYP-PCM approach combined

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Stark, Pauline, Caroline Zab, Andrea Porzel, Katrin Franke, Paride Rizzo, and Ludger A. Wessjohann. "PSYCHE—A Valuable Experiment in Plant NMR-Metabolomics." Molecules 25, no. 21 (2020): 5125. http://dx.doi.org/10.3390/molecules25215125.

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1H-NMR is a very reproducible spectroscopic method and, therefore, a powerful tool for the metabolomic analysis of biological samples. However, due to the high complexity of natural samples, such as plant extracts, the evaluation of spectra is difficult because of signal overlap. The new NMR “Pure Shift” methods improve spectral resolution by suppressing homonuclear coupling and turning multiplets into singlets. The PSYCHE (Pure Shift yielded by Chirp excitation) and the Zangger–Sterk pulse sequence were tested. The parameters of the more suitable PSYCHE experiment were optimized, and the extr

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Tabatabaei Anaraki, Maryam, Wolfgang Bermel, Rudraksha Dutta Majumdar, et al. "1D “Spikelet” Projections from Heteronuclear 2D NMR Data—Permitting 1D Chemometrics While Preserving 2D Dispersion." Metabolites 9, no. 1 (2019): 16. http://dx.doi.org/10.3390/metabo9010016.

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Nuclear magnetic resonance (NMR) spectroscopy is a powerful tool for the non-targeted metabolomics of intact biofluids and even living organisms. However, spectral overlap can limit the information that can be obtained from 1D 1H NMR. For example, magnetic susceptibility broadening in living organisms prevents any metabolic information being extracted from solution-state 1D 1H NMR. Conversely, the additional spectral dispersion afforded by 2D 1H-13C NMR allows a wide range of metabolites to be assigned in-vivo in 13C enriched organisms, as well as a greater depth of information for biofluids i

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Mądrzak-Litwa, Iwona, Anna Turguła, Danuta Rusińska-Roszak, and Aleksandra Borowiak-Resterna. "The synthesis of hydrophobic 1-alkyl-1H,1′H-2,2′-bibenzo[d]imidazoles." Heterocyclic Communications 22, no. 2 (2016): 99–102. http://dx.doi.org/10.1515/hc-2015-0236.

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AbstractNew synthesis of 1-alkyl-1H,1′H-2,2′- bibenzo[d]imidazoles 3 by alkylation of a disodium derivative of 1H,1′H-2,2′-bibenzo[d]imidazole 2a with alkyl halides is proposed. It is noteworthy that 1,1′-dialkylated byproducts 4 are formed in yields of <5%. The structure of all obtained compounds has been confirmed by 1H NMR, 13C NMR, and HRMS or elemental analysis.

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Gotsko, Maxim D., Ivan V. Saliy, Alexander V. Vashchenko, and Boris A. Trofimov. "1-Phenyl-3,3-di(1H-pyrazol-1-yl)propan-1-one." Molbank 2022, no. 4 (2022): M1472. http://dx.doi.org/10.3390/m1472.

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The title compound, 1-phenyl-3,3-di(1H-pyrazol-1-yl)propan-1-one, was synthesized in a 52% yield for the first time by a one-step reaction between 1H-pyrazole and 1-phenylprop-2-yn-1-one (their ratio being 2:1) in solid Al2O3 at room temperature. The product was characterized by 1H-NMR, 13C-NMR, IR spectroscopy, X-Ray diffraction and elemental analysis.

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Tušek-Božic, Ljerka, Manda Curic, Dražen Vikic-Topic та Antonín Lyčka. "Multinuclear NMR Studies of Palladium(II) Dihalide Complexes of Dibutyl {α-[4-(Phenyldiazenyl)anilino]benzyl}phosphonate". Collection of Czechoslovak Chemical Communications 62, № 12 (1997): 1888–904. http://dx.doi.org/10.1135/cccc19971888.

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The 1H, 13C, 15N and 31P NMR studies of two types of palladium(II) dihalide complexes of dibutyl {α-[4-(phenyldiazenyl)anilino]benzyl}phosphonate (L) are reported: those with the monodentate trans-bonded ligands through the azo nitrogen, trans-Pd(L)2X2 (X = Cl, Br), and a cyclopalladated binuclear complex in which chloride ions bridge two metal centers, [Pd(L-H)(μ-Cl)]2. The 15N-enriched organophosphorus compound and its palladium(II) complexes were also prepared to enable unambiguous determination of the nitrogen ligation site by 15N NMR. The NMR analysis was accomplished by one- and two-dime

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Cantini, Francesca, Emanuele Andreano, Ida Paciello, et al. "2D NMR Analysis as a Sensitive Tool for Evaluating the Higher-Order Structural Integrity of Monoclonal Antibody against COVID-19." Pharmaceutics 14, no. 10 (2022): 1981. http://dx.doi.org/10.3390/pharmaceutics14101981.

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The higher-order structure (HOS) of protein therapeutics has been confirmed as a critical quality parameter. In this study, we compared 2D 1H-13C ALSOFAST-HMQC NMR spectra with immunochemical ELISA-based analysis to evaluate their sensitivity in assessing the HOS of a potent human monoclonal antibody (mAb) for the treatment of coronavirus disease 2019 (COVID-19). The study confirmed that the methyl region of the 2D 1H-13C NMR spectrum is sensitive to changes in the secondary and tertiary structure of the mAb, more than ELISA immunoassay. Because of its highly detailed level of characterization

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Veeranki, Krishna Chaitanya, Jalapathi Pochampally, Ravi Chandar Maroju, and Vishnu Thumma. "Synthesis of Novel 4-(3-nitro-2H-chromen-2-yl)-1,3-diphenyl-1H-pyrazole analogues." Research Journal of Chemistry and Environment 27, no. 2 (2023): 35–38. http://dx.doi.org/10.25303/2702rjce035038.

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In this study, we report the synthesis of a library of new 4-(3-nitro-2H-chromen-2-yl)-1,3-diphenyl-1H-pyrazol e analogues. Condensation of pyrazole carbaldehyde precursor with nitromethane yielded (E)-4-(2-nitrovinyl)-1,3-diphenyl-1H-pyrazole intermediate. This intermediate upon intermolecular cyclization with substituted salicylaldehydes individually, produced 4-(3-nitro-2H-chromen-2-yl)-1,3-diphenyl-1H-pyrazole analogues. The structures of compounds were confirmed by the interpretation of 1H-NMR, 13C-NMR and Mass spectral analysis.

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Medhi, Achinta, Anjana Dhar, Karabi Sarmah, Paramita Dutta, and Dhruba J. Haloi. "Copolymers of Poly(butyl acrylate): Synthesis, Characterization and Compositional Analysis." Asian Journal of Chemistry 34, no. 4 (2022): 912–16. http://dx.doi.org/10.14233/ajchem.2022.23573.

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This investigation reports the synthesis and characterization of colloidal latices of butyl acrylate (BA) and its copolymers with styrene (Sty) and acrylonitrile (ACN). The copolymers of BA with Sty, P(BA-co-Sty) and with ACN, P(BA-co-ACN) were synthesized via emulsion polymerization using two different thermal initiators, ammonium persulfate (APS) and potassium persulfate (KPS). Sodium dodecyl sulfate (SDS) was used as surfactant in both the cases. The polymerizations were carried out at 70 ºC for 0.5 h. Attempts had also been made to prepare copolymers with different monomer composition. The

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Larive, Cynthia K., Dimuthu Jayawickrama, and Laszlo Orfi. "Quantitative Analysis of Peptides with NMR Spectroscopy." Applied Spectroscopy 51, no. 10 (1997): 1531–36. http://dx.doi.org/10.1366/0003702971939055.

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The determination of peptide concentration with 1H nuclear magnetic resonance (NMR) spectroscopy using an internal standard or an external standard in a sealed glass capillary was investigated for three tyrosine-containing tripeptides. Trimethylsilylpropionic acid (TSP) and maleic acid were tested as external standards for quantitation by proton NMR. Although comparable results were obtained for either standard, the performance of maleic acid was found to be superior because of its better long-term stability in the sealed capillary. Loss of TSP from solution occurred over time due to adsorptio

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Defant, Andrea, and Ines Mancini. "A Comprehensive Computational NMR Analysis of Organic Polyarsenicals including the Marine Sponge-Derived Arsenicins A–D and Their Synthetic Analogs." Marine Drugs 21, no. 10 (2023): 511. http://dx.doi.org/10.3390/md21100511.

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The adamantane structure of arsenicin A and nor-adamantane structures of arsenicins B–D have gained attention as unique natural polyarsenicals, as well as hits showing promising anticancer activity. The purpose of this study is to apply the predictive power of NMR DFT calculations in order to identify a valid tool to be used in the structural elucidation of similar molecules. 1H- and 13C-NMR chemical shifts of twelve natural and synthetic polyarsenical analogs were calculated and validated by comparison with experimental data acquired in CDCl3 solutions, in regard to mean absolute error (MAE)

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Moiseev, S. V., N. E. Kuz’mina, and A. I. Luttseva. "Development of Identification Test Methods for Triptorelin Acetate and Goserelin Acetate Substances using NMR spectroscopy." Bulletin of the Scientific Centre for Expert Evaluation of Medicinal Products 9, no. 1 (2019): 54–63. http://dx.doi.org/10.30895/1991-2919-2019-9-1-54-63.

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The work is a continuation of the research on the use of NMR spectroscopy in the quality control of natural peptide hormone-based active substances and their synthetic analogues.The aimof the paper was to develop identification test methods for triptorelin acetate and goserelin acetate substances using NMR spectroscopy that does not require reference standards ‒ with the aim of using the newly developed test methods in pharmacopoeial analysis.Materials and methods:the procedure was developed using two-dimensional NMR spectroscopy (1H-1H gCOSY,1H-13C gHSQC,1H-13C gHMBC).Results:thestudy made it

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