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Journal articles on the topic '2-D NMR analysis'

Author: Grafiati

Published: 4 June 2021

Last updated: 1 February 2022

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1

Bohman, Daniel W., Zheng Li, Du Li, and Noel L. Owen. "The analysis of mixtures using the 2-D INADEQUATE NMR technique." Journal of Molecular Structure 480-481 (May 1999): 125–32. http://dx.doi.org/10.1016/s0022-2860(98)00625-5.

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2

Yuk, Jimmy, Jennifer R. McKelvie, Myrna J. Simpson, Manfred Spraul, and André J. Simpson. "Comparison of 1-D and 2-D NMR techniques for screening earthworm responses to sub-lethal endosulfan exposure." Environmental Chemistry 7, no. 6 (2010): 524. http://dx.doi.org/10.1071/en10084.

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Environmental context The application of metabolomics from an environmental perspective depends on the analytical ability to discriminate minute changes in the organism resulting from exposure. In this study, 1-D and 2-D Nuclear Magnetic Resonance (NMR) experiments were examined to characterise the earthworm’s metabolic response to an organochlorine pesticide. 2-D NMR showed considerable improvement in discriminating exposed worms from controls and in identifying the metabolites responsible. This study demonstrates the potential of 2-D NMR in understanding subtle biochemical responses resultin

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3

Sathyanarayana, Reshma, and Boja Poojary. "Ethyl 1-Butyl-2-(2-hydroxy-4-methoxyphenyl)-1H-benzo[d]imidazole-5-carboxylate." Molbank 2021, no. 1 (2021): M1192. http://dx.doi.org/10.3390/m1192.

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Ethyl 4-(butylamino)-3-nitrobenzoate upon “one-pot” nitro-reductive cyclization using sodium dithionite and substituted aldehyde in dimethyl sulphoxide affords ethyl 1-butyl-2-(2-hydroxy-4-methoxyphenyl)-1H-benzo[d]imidazole-5-carboxylate in an 87% yield. The structural characterization was determined by Fourier-transfer infrared spectroscopy (FT-IR), Proton nuclear magnetic resonance (1H-NMR), Carbon-13 nuclear magnetic resonance (13C-NMR), mass spectrometry, Ultraviolet-visible(UV-Vis), photoluminescence (PL), thin-film solid emission spectra, cyclic voltammetry (CV) and thermogravimetric (T

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4

Castellani, Michael P., John M. Wright, Steven J. Geib, Arnold L. Rheingold, and William C. Trogler. "Synthesis, molecular structure, and 2-D NMR analysis of bis(tetraphenylcyclopentadienyl)iron(II)." Organometallics 5, no. 6 (1986): 1116–22. http://dx.doi.org/10.1021/om00137a009.

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5

Kulakowska, Malgorzata, Jean-Robert Brisson, Douglas W. Griffith, N. Martin Young, and Harold J. Jennings. "High-resolution NMR spectroscopic analysis of the C-polysaccharide of Streptococcus pneumoniae." Canadian Journal of Chemistry 71, no. 5 (1993): 644–48. http://dx.doi.org/10.1139/v93-086.

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The complete structure of the complex cell-wall C-polysaccharide from Streptococcus pneumoniae R36A was elucidated using a combination of high-resolution NMR spectroscopy and theoretical calculations. The C-polysaccharide is composed of the following repeating unit β-D-Glcp1 → 3-α-D-AATp1 → 4-α-D-GalpNAc1 → 3-β-D-GalpNAc1 → 1-ribitol-5-phosphate where AAT is 2-acetamido-4-amino-2,4,6-trideoxygalactopyranoside. The C-polysaccharide contains two phosphorylcholine substituents per repeating unit, which are situated on O-6 of each of the two 2-acetamido-2-deoxy-galactopyranose residues. The repeat

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6

Atalay, Abdurrahman, Fatih Çelik, Yasemin Ünver, Kemal Sancak, and Kamil Kaygusuz. "Molecular Conformational Analysis, Spectroscopic Characterization, Intramolecular Hydrogen Bonding and Natural Bond Analysis of (E,Z)-2-(4- Amino-5-oxo-3-(thiophene-2-ylmethyl)-4,5-dihydro-1,2,4-triazole-1-yl)-N'- (thiophene-2-ylmethylene) Acetohydrazide." Letters in Organic Chemistry 16, no. 3 (2019): 215–25. http://dx.doi.org/10.2174/1570178615666181002141949.

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The optimized structural parameters and electronic properties including frontier molecular orbital (FMO) analysis, molecular electrostatic potential and NBO charge analysis of (E,Z)-2-(4- amino-5-oxo-3-(thiophene-2-ylmethyl)-4,5-dihydro-1,2,4-triazole-1-yl)-N&#039;-(thiophene-2-ylmethylene) acetohydrazide were investigated by using density functional theory (DFT) at B3LYP/6-311++G(d,p) level. The global reactivity parameters were evaluated in accordance with the energy values of HOMO and LUMO of each determined conformer. The molecule was experimentally characterized by means of FT-IR and

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7

Zhong, Yonghong, Kejian Huang, Qiulian Luo, et al. "The Application of a Desktop NMR Spectrometer in Drug Analysis." International Journal of Analytical Chemistry 2018 (September 19, 2018): 1–7. http://dx.doi.org/10.1155/2018/3104569.

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A desktop NMR spectrometer was used to qualitatively analyze samples in drug-related cases in order to enhance the accuracy of the results and identify new drugs. Twelve known drugs and their derivatives were used to establish the parameters, conditions, and procedures for the methods and validate the feasibility and reliability of the methods. First, 1-D and 2-D NMR data for these 12 drugs and their derivatives were obtained in detail using a 600-MHz NMR spectrometer to create a data library. Next, some of these 12 drugs were analyzed using a Picospin 80 MHz desktop NMR spectrometer to set up

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8

Uhrín, Dušan, Vandana Chandan, and Eleonora Altman. "Structural characterization of the O-chain polysaccharide from Proteusmirabilis strain 7570." Canadian Journal of Chemistry 73, no. 10 (1995): 1600–1604. http://dx.doi.org/10.1139/v95-199.

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The O-chain polysaccharide produced by Proteusmirabilis strain 7570 was shown by chemical analysis and 1D and 2D NMR spectroscopy to be a high molecular weight acidic linear polymer of tetrasaccharide repeating units, composed of D-galacturonic acid, 2-acetamido-2-deoxy-D-galactose, and 2-acetamido-2-deoxy-D-glucose (2:1:1). In addition, native O-chain was randomly substituted by O-acetyl groups. Keywords: Proteus, lipopolysaccharide, O-chain, structure, NMR.

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9

Vlachou, Evangelia-Eirini, Thomas Balalas, Dimitra Hadjipavlou-Litina, and Konstantinos Litinas. "4-Amino-2-(p-tolyl)-7H-chromeno[5,6-d]oxazol-7-one." Molbank 2021, no. 2 (2021): M1237. http://dx.doi.org/10.3390/m1237.

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The new 4-amino-2-(p-tolyl)-7H-chromeno[5,6-d]oxazol-7-one was successfully prepared through the Au/TiO2-catalyzed NaBH4 activation and chemoselective reduction of the new 4-nitro-2-(p-tolyl)-7H-chromeno[5,6-d]oxazol-7-one. The latter was synthesized by the one-pot tandem reactions of 6-hydroxy-5,7-dinitrocoumarin with p-tolylmethanol under Au/TiO2 catalysis. The dinitrocoumarin was obtained by the nitration of 6-hydroxycoumarin with cerium ammonium nitrate (CAN). The structure of the synthesized compounds was confirmed by FT-IR, HR-MS, 1H-NMR and 13C-NMR analysis. Preliminary biological tests

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10

Lu, Ying, Yingjie He, Shihao Zhu, Xiaohong Zhong, Dong Chen, and Zhonghua Liu. "New Acylglycosides Flavones from Fuzhuan Brick Tea and Simulation Analysis of Their Bioactive Effects." International Journal of Molecular Sciences 20, no. 3 (2019): 494. http://dx.doi.org/10.3390/ijms20030494.

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Four novel acylglycosides flavones (AGFs) including two quercetin acylglycosides and two kaempferol acylglycosides were isolated from Fuzhuan brick tea (FBT) as follows: quercetin 3-O-[α-l-rhamnopyranosyl (1→3)] [2-O’’-(E)-p-coumaroyl] [β-d-glucopyranosyl (1→3)-α-l-rhamnopyranosyl (1→6)]-β-d-galactoside was named as camelliquercetiside E (1), quercetin 3-O-[α-l-rhamnopyranosyl (1→3)] [2-O’’-(E)-p-coumaroyl] [α-l-rhamnopyranosyl (1→6)]-β-d-galactoside was named as camelliquercetiside F (2), kaempferol 3-O-[α-l-arabinopyranosyl (1→3)] [2-O’’-(E)-p-coumaroyl] [β-d-glucopyranosyl (1→3)-α-l-rhamnop

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11

Chazin, Walter J., Mark Rance, Andrè Chollet, and Werner Luepin. "Comparative NMR analysis of the decadeoxynucleotide d-(GCATTAATGC)2and an anlogue containing 2-aminoadenine." Nucleic Acids Research 19, no. 20 (1991): 5507–13. http://dx.doi.org/10.1093/nar/19.20.5507.

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12

Das, Debsankar, Subhas Mondal, Debabrata Maiti, Sadhan K. Roy, and Syed S. Islam. "Structural Characterization of Dietary Fiber of Green Chalcumra (Benincasa Hispida) Fruit by NMR Spectroscopic Analysis." Natural Product Communications 4, no. 4 (2009): 1934578X0900400. http://dx.doi.org/10.1177/1934578x0900400421.

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A water-soluble dietary fiber was isolated from the hot aqueous extract of Chalcumra ( Benincasa hispida) fruit. The polysaccharide was found to contain D-galactose and D-methyl galacturonate in a molar ratio of 2:1. On the basis of acid hydrolysis, methylation analysis, periodate oxidation, and NMR spectroscopic studies (1H, 13C, TOCSY, DQF-COSY, NOESY, ROESY, HMQC, and HMBC), the repeating unit of the polysaccharide was established as →4)-β-D-Gal p-(1→4)-β-D-Gal p-(1→2)-α-D-Gal pA6Me-(1→.

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13

Ourzeddine, Widad, Massimiliano D'Ambola, Nicola Malafronte та ін. "A New Δ-2-Carene-β-D-Glucopyranoside from Fagonia Longispina". Natural Product Communications 12, № 9 (2017): 1934578X1701200. http://dx.doi.org/10.1177/1934578x1701200901.

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One new monoterpene Δ-2-carene-6-ol-6- O-(2’,6'-diacetyl)-β-D-glucopyranoside together with fifteen known compounds among which seven flavonoids, four terpene glucosides and four phenolic derivatives, were isolated from the leaves of Fagonia longispina Batt., an endemic species of the septentrional Sahara. Their structures were determined by NMR spectroscopy and mass spectrometry analysis.

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14

Erişkin, Selinay Y., Fatma Ç. Telli, Yeliz Yıldırım, and Yeşim Salman. "Synthesis, Characterization, and Thermokinetic Analysis of New Epoxy Sugar Derivative." Journal of Chemistry 2014 (2014): 1–6. http://dx.doi.org/10.1155/2014/737953.

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The synthesis of 5,6-O-isopropylidene-1,2-O-(R)-trichloroethylidene-α-D-glucofuranose (compound1) and 5,6-O-isopropylidene-1,2-O-(R)-trichloroethylidene-3-O-(2′,3′-epoxypropan-1′-yl)-α-D-glucofuranose (compound2) was carried out. The synthesized compounds1and2were characterized by nuclear magnetic resonance (1H-NMR), Fourier transform infrared spectroscopy (FTIR), and thermogravimetric analysis (TG). The FTIR and1H NMR spectra showed that the epoxy group in compound2was attached by means of a nucleophilic substitution reaction. The activation energies for thermal degradation of compounds1and2w

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15

Michon, Francis, Jean Robert Brisson, René Roy, Harold J. Jennings, and Fraser E. Ashton. "Structural determination of the group K capsular polysaccharide of Neisseriameningitidis: a 2D-NMR analysis." Canadian Journal of Chemistry 63, no. 10 (1985): 2781–86. http://dx.doi.org/10.1139/v85-463.

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The capsular polysaccharide antigen of Neisseriameningitidis group K was isolated by Cetavlon precipitation and purified by ion-exchange chromatography. The structure of the K polysaccharide was determined to a large extent by comprehensive proton and carbon-13 nuclear magnetic resonance (nmr) studies. In these studies one-dimensional and two-dimensional experiments were carried out directly on the K polysaccharide. The K polysaccharide is composed of the following repeating unit: -4)β-D-ManpNAcA(1→3) [4-OAc]β-D-ManpNAcA(1→. Except for the one-bond couplings between their anomeric carbons and

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16

Kardošová, Alžbeta, and Mária Matulová. "A Fructofuranan from the Roots of Rudbeckia fulgida, var. sullivantii (BOYNTON et BEADLE)." Collection of Czechoslovak Chemical Communications 62, no. 11 (1997): 1799–803. http://dx.doi.org/10.1135/cccc19971799.

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From the roots of Rudbeckia fulgida, var. sullivantii (BOYNTON et BEADLE), a homogeneous polysaccharide has been isolated by water extraction and subsequent ion-exchange chromatography and gel filtration of the crude mixture of polysaccharides. Its molar composition determined by NMR and HPLC analyses was found to be D-fructose and D-glucose in the ratio 26 : 1. The results of methylation analysis and 1H and 13C NMR spectral measurements showed that the polysaccharide is a (2 → 1)-β-D-fructofuranan of the inulin type.

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17

Gonda, Jozef, and Pavol Kristian. "2-Isothiocyanatobenzylpyridinium bromide - An intermediate for the synthesis of 2-arylamino-4H-benzo[d][1,3]thiazines." Collection of Czechoslovak Chemical Communications 51, no. 12 (1986): 2810–16. http://dx.doi.org/10.1135/cccc19862810.

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2-Bromomethylphenyl isothiocyanate reacts with pyridine to yield 2-isothiocyanatobenzylpyridinium bromide, which afforded N-aryl-N'-(2-benzylpyridinium)thiourea bromides. Deprotonization of the latter with aqueous NaOH gave N-aryl-N'-(2-benzylpyridinium) thioureates; these freed pyridine upon heating to give 2-arylamino-4H-benzo[d][1,3]thiazines. Structure of these compounds was evidenced by IR, 1H, 13C NMR and mass spectral data and backed by elemental analysis.

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18

Bower, Margarete, Michael F. Summers, Barbara Kell, Joel Hoskins, and W. David Wilson. "Synthesis and characterization of oligodeoxyribonucleotides containing terminal phosphates. NMR, UV spectroscopic and thermodynamic analysis of duplex formation of [d(pGGAATTCC)]2, [d(GGAATTCCp)]2and [d(pGGAATTCCp)]2." Nucleic Acids Research 15, no. 8 (1987): 3531–47. http://dx.doi.org/10.1093/nar/15.8.3531.

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19

Yang, Ping, Hui Gao, Yao Nie, Zhen Zeng, Jin Shun Zhao, and Xin Jian Song. "Synthesis and Crystal Structure of 4-[5-(2-Bromophenyl)-1,3,4-Thiadiazol-2-Ylthio]-2-(trifluoromethyl)thieno[2,3-d]pyrimidine." Advanced Materials Research 887-888 (February 2014): 703–6. http://dx.doi.org/10.4028/www.scientific.net/amr.887-888.703.

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4-[5-(2-Bromophenyl)-1,3,4-thiadiazol-2-ylthio]-2-(trifluoromethyl)thieno[2,3-d]pyrimidine was synthesized by a facile three-step procedure, including the cyclization of 2-aminothiophene-3-carbonitrile with trifluoroacetic acid, chlorination and nucleophilic substitution reaction. This protocol offers such advantages as mild reaction conditions, simple purification and good yields. The structure of the product was characterized by 1H NMR, MS, elemental analysis and single-crystal X-ray diffraction. X-Ray diffraction analysis reveals that the title molecule essentially assumes a planar conforma

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20

Sakuma, Chiseko, Kazuo Furihata, Toshiyuki Nishio, Takuya Miyakawa, Masaru Tanokura та Mitsuru Tashiro. "Analysis of Weak Affinity of β-D-Fructofuranosyl-(2↔1)-2-acetamido-2-deoxy-α-D-glucopyranoside for Yeast β-Fructofuranosidase Using NMR Spectroscopy". Journal of Carbohydrate Chemistry 33, № 9 (2014): 498–505. http://dx.doi.org/10.1080/07328303.2014.964407.

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21

Buchko, Garry W., Frank E. Hruska, and Krishan L. Sadana. "Structural studies of oligonucleotides with an O4-isopropylated thymine. d(i4TpT), d(Tpi4T), and d(Tpi4TpT)." Canadian Journal of Chemistry 67, no. 8 (1989): 1344–53. http://dx.doi.org/10.1139/v89-206.

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Syntheses are described for d(i4TpT) (1), d(Tpi4T) (2), and d(Tpi4TpT) (3), the O4-isopropylated analogues of d(TpT) (4) and d(TpTpT) (5). The detection of the molecular [M – H]− ions and some [2M – H]− aggregates shows that Fast Atom Bombardment mass spectrometry operating in the negative ion mode is useful for structural analysis of these DNA oligomers. In contrast with the monomer, i4dT, the two O4-isopropyl methyl groups of 1 and 2 are magnetically nonequivalent and give rise to separate 1H and 13C NMR signals. Their chemical shift difference (Δ) decreases gradually with increasing tempera

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22

Davis, Jonathan H., Erin K. Bradley, George P. Miljanich, Laszlo Nadasdi, J. Ramachandran, and Vladimir J. Basus. "Solution structure of .omega.-conotoxin GVIA using 2-D NMR spectroscopy and relaxation matrix analysis." Biochemistry 32, no. 29 (1993): 7396–405. http://dx.doi.org/10.1021/bi00080a009.

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23

Gadiev, T. A., B. I. Khairutdinov, I. S. Antipin, and V. V. Klochkov. "Analysis of the spatial structure of calixarenes in solutions by 2-D NMR (NOESY) spectroscopy." Applied Magnetic Resonance 30, no. 2 (2006): 165–73. http://dx.doi.org/10.1007/bf03166716.

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24

Skotnicka, Agnieszka, Przemysław Czeleń, and Ryszard Gawinecki. "Tautomeric Equilibria in Solutions of 2-Phenacylbenzimidazoles." Heteroatom Chemistry 2019 (February 3, 2019): 1–9. http://dx.doi.org/10.1155/2019/4364207.

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Detailed NMR spectral analysis of DMSO-d6 solutions of the series of substituted 2-phenacylbenzimidazoles (ketimine form, K) reveals two from three tautomeric forms. Integrals of the 1H NMR signals are used in establishing the molar ratio of tautomers. The experimental analyses are supported by quantum-chemical calculations, which satisfactorily reproduced the experimental trends. Although the reported semiempirical quantum-chemical calculations show that enaminone E, i.e., 2-(1,3-dihydro-2H-benzo[d]imidazol-2-ylidene)-1-phenylethan-1-one, was thermodynamically most stable, the results of MP2

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25

Hamed, Arafa I. "Steroidal Saponins from the Seeds of Trigonella Hamosa L." Natural Product Communications 2, no. 2 (2007): 1934578X0700200. http://dx.doi.org/10.1177/1934578x0700200207.

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Two new furostane saponins named hamoside A and B were isolated from the 80% ethanolic extract of the defatted seeds of Trigonella hamosa L. On the basis of chemical evidence and spectral analysis (IR, 1H NMR, 13C NMR, HSQC, HMBC and positive ion MS), hamoside A (1) was established as (22ξ)-2α, 3β, 26-triol-3-O-β-D-galactopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→2)-O-α-rhamnopyranosyl-(1→4)-O-β-D-xylopyranoside-furost-5-ene, and hamoside B (2) as (22ξ)-2α, 3β, 26-triol-3-O-β-D-galactopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→4)-O-β-D-xylopyranoside-furost-5-ene.

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26

Brisson, Jean-Robert, Ellen Crawford, Duan Uhrín, et al. "The core oligosaccharide component from Mannheimia (Pasteurella) haemolytica serotype Al lipopolysaccharide contains L-glycero-D-manno- and D-glycero-D-manno-heptoses: Analysis of the structure and conformation by high-resolution NMR spectroscopy." Canadian Journal of Chemistry 80, no. 8 (2002): 949–63. http://dx.doi.org/10.1139/v02-114.

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Previous studies from our laboratory have indicated that the lipopolysaccharide (LPS) from Mannheimia haemolytica serotype A1 contains both L-glycero-D-manno-heptose and D-glycero-D-manno-heptose residues. NMR methods making use of 1D 1H selective excitation and 2D (1H, 13C) and (1H, 31P) heteronuclear experiments were used for the structural determination of the major core oligosaccharide components of the deacylated low-molecular-mass LPS obtained following sequential treatment with anhydrous hydrazine and aq KOH. The core oligosaccharide region was found to be composed of a branched octasac

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27

McIntyre, Deane D., Markus W. Germann, and Hans J. Vogel. "Conformational analysis and complete assignment of the proton and carbon NMR spectra of ouabain and ouabagenin." Canadian Journal of Chemistry 68, no. 8 (1990): 1263–70. http://dx.doi.org/10.1139/v90-195.

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The 1H and 13C NMR spectra of the cardenolide ouabain and its aglycon ouabagenin have been completely assigned by two-dimensional NMR techniques, including phase-sensitive COSY and carbon–proton correlation (HETCOR, HMQC, and COLOC) spectra. The major conformer of these two compounds in solution is all-chair as determined from proton–proton coupling constants and is similar to that in the crystal lattice as previously determined by X-ray diffraction. The conformations of the A and D rings of ouabain in water are somewhat different than in DMSO/CDCl3 (2:1). At lower temperatures (−20 °C) signal

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28

Zhang, Wenhui, Qingquan Wu, Allen G. Oliver та Anthony S. Serianni. "Conformational analysis of the disaccharide methyl α-D-mannopyranosyl-(1→3)-2-O-acetyl-β-D-mannopyranoside monohydrate". Acta Crystallographica Section C Structural Chemistry 75, № 6 (2019): 610–15. http://dx.doi.org/10.1107/s2053229619004728.

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The crystal structure of methyl α-D-mannopyranosyl-(1→3)-2-O-acetyl-β-D-mannopyranoside monohydrate, C15H26O12·H2O, (II), has been determined and the structural parameters for its constituent α-D-mannopyranosyl residue compared with those for methyl α-D-mannopyranoside. Mono-O-acetylation appears to promote the crystallization of (II), inferred from the difficulty in crystallizing methyl α-D-mannopyranosyl-(1→3)-β-D-mannopyranoside despite repeated attempts. The conformational properties of the O-acetyl side chain in (II) are similar to those observed in recent studies of peracetylated mannose

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29

Da Silva, Haroldo C., Isabel S. Hernandes, and Wagner B. De Almeida. "Quantum chemical investigation of beta-CD–catechin flavonoid encapsulation in solution through NMR analysis: an adequate controlled drug-delivery system." New Journal of Chemistry 45, no. 31 (2021): 14091–102. http://dx.doi.org/10.1039/d1nj02756e.

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DFT–PCM–water calculations of <sup>1</sup>H NMR chemical shifts for 28 optimized catechin–beta-CD complex structures revealed that adsorption mode of complexion should be predominant in aqueous media, with full-inclusion 1 : 1 structure being in total disagreement with experimental <sup>1</sup>H NMR profile (D<sub>2</sub>O).

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30

Díaz T., Eduardo, Christopher K. Jankowski, Celine Hocquelet, Federico del Rio P. та Héctor Barrios. "The unambiguous assignment of NMR spectra of per-O-methylated 6-mono and 6,6-diamino-β-cyclodextrins". Canadian Journal of Chemistry 86, № 7 (2008): 726–36. http://dx.doi.org/10.1139/v08-063.

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The step-by-step analysis of high-resolution proton and 13C NMR spectra of per-O-methylated-6-monoamino and 6,6-diamino-A,D-β-cyclodextrins is described. Selected 2-D experiments (COSY, NOESY, HSQC, DEPT, and HMBC) allowed us to challenge the current interpretation. The full assignment of the proton and carbon-13 NMR spectra of these two compounds was performed enabling us to complete the assignment of NMR spectra acquired at 500 and 800 MHz for these important synthetic intermediates.Key words: COSY, NOESY, HSQC, DEPT, HMBC, NMR, 6-amino-β-cyclodextrins, 6,6-diamino-β-cyclodextrins.

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31

Yuk, Jimmy, Myrna J. Simpson, and André J. Simpson. "1-D and 2-D NMR metabolomics of earthworm responses to sub-lethal trifluralin and endosulfan exposure." Environmental Chemistry 8, no. 3 (2011): 281. http://dx.doi.org/10.1071/en11033.

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Environmental contextEnvironmental metabolomics is an emerging field that examines the metabolic changes in organisms in response to potential environmental stressors. In this study, nuclear magnetic resonance spectroscopy is used to investigate earthworm metabolic responses to sub-lethal exposure of environmentally persistent pesticides. The study identifies two toxic modes of action elicited by the pesticides, and highlights the potential of metabolomics for the chemical assessment of persistent environmental contaminants. Abstract1-D and 2-D nuclear magnetic resonance (NMR) spectroscopy is

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32

Schmidt, Stephan, Horst Wilde, Jens Hunger, and Dieter Sicker. "Synthese furanoider Zuckeraminos¨auren ausgehend von fermentativ gewonnener 2-Oxo-D-gluconsäure / Synthesis of Furanoid Sugar Amino Acids Starting from Fermentatively Produced 2-Oxo-D-gluconic Acid." Zeitschrift für Naturforschung B 60, no. 11 (2005): 1168–74. http://dx.doi.org/10.1515/znb-2005-1109.

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2-Oxo-D-gluconic acid obtained by fermentation of D-glucose was used as starting material for syntheses of amino acids. We trapped the carbohydrate in its furanoid configuration and synthesized an α- and an ω-amino acid. After deprotection of the hydroxyl groups the latter did not isomerize to the substituted piperidine (aza-sugar) as expected, but remained in the furanose form. The starting structure 2 was proven by crystal structure analysis. The conformational identification of the other substances was done by NMR measurements following known rules for furanoses.

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33

Murgatroyd, L. B., R. J. Pickford, I. K. Smith, I. D. Wilson, and B. J. Middleton. "1H-NMR Spectroscopy as a Means of Monitoring Nephrotoxicity as Exemplified by Studies with Cephaloridine." Human & Experimental Toxicology 11, no. 1 (1992): 35–41. http://dx.doi.org/10.1177/096032719201100105.

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1 Male albino rats were dosed intravenously with either 0.9% saline or cephaloridine in saline at doses of 650, 750 or 950 mg kg-1 d-1 for 7 d. 2 Urine analysis on day 3, after two doses of cephaloridine showed dose-related increases in glucose, total protein, N-acetyl β-D-glucosaminidase, y-glutamyltranspeptidase, alkaline phosphatase and lactate dehydrogenase. 1H-NMR spectroscopy showed corresponding disturbed profiles of products of intermediary metabolism indicative of a disruption of renal function. 3 By day 6, after five doses of cephaloridine, analysis by both 1H-NMR and conventional me

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34

Li, Xiao-Hong, and Xian-Zhou Zhang. "The spectroscopic NMR analysis of 2-dicyanovinyl-5-phenylthiophene by the density functional method." Canadian Journal of Chemistry 91, no. 6 (2013): 375–81. http://dx.doi.org/10.1139/cjc-2012-0482.

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Quantum chemistry calculations have been performed by using the Gaussian03 program to compute the optimized geometry and harmonic vibrational frequency of 2-dicyanovinyl-5-phenylthiophene (C14H8N2S) in the ground state. Atomic charges at B3LYP/6-311++G(d,p) level are also calculated. Potential energy distributions (PEDs) using MOLVIB program are also used to interpret the theoretical vibrational spectra of the title compound. A detailed interpretation of the infrared spectra of the title compound is reported. The theoretical spectrograms for the IR spectra of the title compound have been const

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35

Gonda, Jozef, and Pavol Kristian. "Some nucleophilic reactions of 2-isothiocyanatobenzyl bromide. A new simple synthesis of 2-substituted 4H-benzo[d][1,3]thiazines." Collection of Czechoslovak Chemical Communications 51, no. 12 (1986): 2802–9. http://dx.doi.org/10.1135/cccc19862802.

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N-Bromosuccinimide reacts with o-tolyl isothiocyanate to afford 2-isothiocyanatobenzyl bromide, a new type of bifunctional synthon. Nucleophiles I-, SCN-, 4-CH3C6H4SO2- and hexamethylenetetramine yield substitution products of bromine. Amines and phenols react exclusively with the NCS grouping under formation of unstable thioureas, which in turn cyclize to the corresponding 4H-benzo[d][1,3]thiazines. Structure of these compounds was corroborated by IR, 1H, 13C NMR and mass spectral data and backed by elemental analysis.

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36

Fabio, Jose L. Di, Francis Michon, Jean-Robert Brisson, et al. "Structure of the capsular polysaccharide antigen of type IV group B Streptococcus." Canadian Journal of Chemistry 67, no. 5 (1989): 877–82. http://dx.doi.org/10.1139/v89-136.

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The native polysaccharide antigen isolated from type IV group B Streptococcus contains D-galactose, D-glucose, 2-acetamido-2-deoxy-D-glucose, and sialic acid in the molar ratio 2:2:1:1 and is composed of the following repeating unit:[Formula: see text]The structural analysis of this antigen was based on results obtained from methylation analysis, partial hydrolysis, nitrous acid deamination, and nuclear magnetic resonance spectroscopic techniques. Keywords: capsular polysaccharide, high resolution NMR spectroscopy, group B Streptococcus, polysaccharide structure, polysaccharide degradation.

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37

Myari, A., N. Hadjiliadis та A. Garoufis. "1H NMR Study of the Enantioselective Binding ofΛ- andΔ-[Ru(bpy)2(m-bpy-GHK)]Cl2to the Deoxynucleotide Duplex d(5'-C1G2C3G4A5A6T7T8C9G10C11G12-3')2". Bioinorganic Chemistry and Applications 3, № 1-2 (2005): 109–17. http://dx.doi.org/10.1155/bca.2005.109.

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The interaction of the diastereomeric complexes Λ- andΔ-[Ru(bpy)2(m-GHK)]Cl2, (GHK = glycine-histidine-lysine) to the deoxynucleotide duplex d(5'-CGCGAATTCGCG-3')2was studied by means of1H NMR spectroscopy. The diastereomers interact with the oligonucleotide duplex differently. TheΔ-[Ru(bpy)2(m-GHK)]Cl2is characterized by major groove binding close to the central part of the oligonucleotide, with both the peptide and the bipyridine ligand of the complex involved in the binding. TheΛ-[Ru(bpy)2(m-bpy-GHK)]Cl2binds loosely, approaching the helix from the minor groove. The NMR analysis shows that

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38

Socea, Laura Ileana, Stefania Felicia Barbuceanu, Constantin Draghici, et al. "New heterocyclic compounds from 1,2,4-trizoles and 1,3,4-oxadiazoles class containing 5H-dibenzo[a,d][7]annulene moiety." Revista de Chimie 68, no. 12 (2018): 2761–64. http://dx.doi.org/10.37358/rc.17.12.5972.

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In this paper we present the synthesis of the new heterocyclic compounds with 5H-dibenzo[a,d][7]annulene moiety obtained by cyclization of 2-acylhydrazinecarbothioamides (2a,b). The acylhydrazinecarbothioamides were obtained by treating 2-(5H-dibenzo[a,d][7]annulen-5-yl)acetohydrazide (1) with 2,5-difluorophenyl or 3-bromophenyl isothiocyanates. 2-Amino-1,3,4-oxadiazoles (3a,b) were synthesized by cyclization of 2- acylhydrazinecarbothioamides in the presence of mercury oxide. The new 1,2,4-triazole-3-thioles (4a,b) were synthesized by cyclization, in alkaline media, of the corresponding acylh

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39

Naqi, Husain A., Stephen M. Husbands, and Ian S. Blagbrough. "1H quantitative NMR and UHPLC-MS analysis of seized MDMA/NPS mixtures and tablets from night-club venues." Analytical Methods 11, no. 37 (2019): 4795–807. http://dx.doi.org/10.1039/c9ay01403a.

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A fast (15 min), accurate and reproducible <sup>1</sup>H q-NMR (in D<sub>2</sub>O) analysis performed on many samples containing complex mixtures of MDMA and NPS revealing significant differences in their ratios.

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40

Li, Xiong, Ya Zhao, Song Huang, et al. "New Dihydrochalcone and Propenamide from Lithocarpus polystachyus." Natural Product Communications 9, no. 5 (2014): 1934578X1400900. http://dx.doi.org/10.1177/1934578x1400900516.

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Two new compounds, (E)-4-(3, 4-dihydroxyphenyl)-N-(1-hydroxy-2-(4-hydroxyphenyl) ethyl)-2-oxobut-3-enamide (1) and phloretin2-O-β-D-apiofuranosyl (1→6)-β-D-glucopyranoside (2) were isolated from Lithocarpus polystachyus Rehd. Their structures were determined on the basis of analysis of their 1D and 2D NMR spectroscopic and mass spectral data.

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41

Whitfield, Dennis M., Henrianna Pang, Jeremy P. Carver та Jiri J. Krepinsky. "Syntheses of model oligosaccharides of biological significance. X.•Syntheses and NMR and mass spectral analysis of trideuteriomethyl di-3,6-O-(4-O-β-D-galactopyranosyl-2-acetamido-2-deoxy-β-D-glucopyranosyl)-β-D-galactopyranoside: the I antigen branchpoint penta- and tetrasaccharides and a related trisaccharide". Canadian Journal of Chemistry 68, № 6 (1990): 942–52. http://dx.doi.org/10.1139/v90-147.

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As part of our studies of complex oligosaccharides, in particular their three-dimensional structure, we have synthesized the antigen I branchpoint penta- and tetrasaccharides. The unbranched trisaccharide 3D was also synthesized, and its derivative 3B served as the intermediate for the synthesis of higher oligosaccharides. NMR spectra of major intermediates as well as of the final oligosaccharides were completely assigned. Mass spectra of the synthetic intermediates and the final oligosaccharides were analyzed and compared with those of a similar group of oligosaccharides containing L-fucose,

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42

Gopalakrishnan, S., Thomas M. Harris, and Michael P. Stone. "Intercalation of aflatoxin B1 in two oligodeoxynucleotide adducts: comparative proton NMR analysis of d(ATCAFBGAT).cntdot.d(ATCGAT) and d(ATAFBGCAT)2." Biochemistry 29, no. 46 (1990): 10438–48. http://dx.doi.org/10.1021/bi00498a002.

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43

Mierke, Dale. "NMR analysis of peptide structure and bioactivity." Biopolymers 51, no. 3 (1999): 173. http://dx.doi.org/10.1002/(sici)1097-0282(1999)51:3<173::aid-bip1>3.0.co;2-d.

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44

Wang, Hong-Mei, Tian-Shuai Wang, Sheng-Jie He, Zong-Yun Chen, and Yang-Gen Hu. "An efficient synthesis of 3-alkyl-2-diversity-substituted benzofuro[3,2-d]pyrimidin-4(3H)-one derivatives." Journal of Chemical Research 43, no. 5-6 (2019): 201–4. http://dx.doi.org/10.1177/1747519819858734.

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Benzofuro[3,2- d]pyrimidine derivatives are prepared using aza-Wittig reactions of iminophosphoranes with n-butyl isocyanate at 40–50 °C to give carbodiimide intermediates, which are reacted with nitrogen-oxygen-containing nucleophiles to give 3-alkyl-2-amino (aryloxy/alkoxy)-benzofuro[3,2- d]pyrimidin-4(3 H)-ones in satisfactory yields in the presence of a catalytic amount of sodium ethoxide or K2CO3. The iminophosphorane also reacts directly with excess carbon disulfide, followed by n-propylamine; further reaction with alkyl halides or halogenated aliphatic esters in the presence of anhydrou

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45

Weber, Lothar, Iris Schumann, Hans-Georg Stammler та Beate Neumann. "Übergangsmetall-substituierte Diphosphene, XXVI Zum Einfluß des Ringliganden auf Bildungstendenz und Stabilität von Diphosphenyleisenkomplexen des Typs (η5-C5R5)(CO)2Fe-P= P-Mes (Mes = 2,4,6-tBu3C6H2). Röntgenstrukturanalyse von (η5-C5Me4Et)(CO)2Fe-P(SiMe3)2 / Transition Metal Substituted Diphosphenes, XXVI Investigations on the Influence of the Ring Ligand upon Formation and Stability of Diphosphenyl Complexes (η5-C5R5)(CO)2Fe-P=P-Mes (Mes = 2,4,6-tBu3C6H2). X-Ray Analysis of (η5-C5Me4Et)(CO)2Fe-P(SiMe3)2". Zeitschrift für Naturforschung B 47, № 8 (1992): 1134–40. http://dx.doi.org/10.1515/znb-1992-0814.

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The disilylphosphido iron complexes (η5-C5R5)(CO)2Fe-P(SiMe3)2 (1b–d) result from the reaction of the corresponding bromo compounds (η5-C5R5)(CO)2FeBr with LiP(SiMe3)2 · 2 THF. The complexes 2b–d are cleanly converted into the diphosphenyl complexes (η5-C5R5)(CO)2Fe-P=P-Mes* (2b–d) by treatment with equimolar amounts of Mes*PCl2. The products 1b–d and 2b–d have been characterized by elemental analysis as well as spectroscopic data (IR, 1H, 13C, 31P NMR, MS). The molecular structure of η5-C5Me4Et)(CO)2Fe-P(SiMe3)2 (1b) has been established by single-crystal X-ray analysis.

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46

Falsone, G., F. Cateni, F. Katusian, et al. "Constituents of Euphorbiaceae, 10. Comm. / New Cerebrosides from Euphorbia characias L." Zeitschrift für Naturforschung B 48, no. 8 (1993): 1121–26. http://dx.doi.org/10.1515/znb-1993-0814.

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Four new cerebrosides C-1 – C-4 were isolated from the latex of Euphorbia characias L. On the basis of spectral evidences and chemical reactions they were characterized as (2S, 3S, 4R, 5R, 6Z)-1-O-(β-D-glucopyranosyl)-2N-[(2'R)-2′-hydroxy-(15′Z)-tetracosenoyl]-6(Z)-octadecene-1,3,4,5-tetraol-2-amino (C-1), (2 S, 3 S, 4 R, 5 R, 6 Z)-1-O-(β-D-glucopyranosyl)-2N-[(2′ R)-2′hydroxy-(17′ Z)-hexacosenoyl]-6(Z)-octadecene-1,3,4,5-tetraol- 2-amino (C-2), (2S, 3S, 4R, 5R, 6Z)-1-O-(β-D-glucopyranosyl)-2N-[(2′R)-2′-hydroxy-(19′Z)-octacosenoyl]-6-(Z)-octadecene-1,3,4,5-tetraol-2-amino (C-3) and (2 S, 3 S,

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47

Uhrín, Duan, A. V. Krishna Prasad, Jean-Robert Brisson, and David R. Bundle. "Carbohydrate-antibody interactions by NMR for a 13C-labelled disaccharide ligand." Canadian Journal of Chemistry 80, no. 8 (2002): 904–7. http://dx.doi.org/10.1139/v02-063.

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Incorporation of a 13C label into a carbohydrate ligand, methyl 3-O-(3,6-dideoxy-α-D-xylohexopyranosyl)-2-O-methyl-α-D-mannopyranoside permitted by NMR spectroscopy the study of its binding to the Fab from a monoclonal antibody, Se 155-4. The signals of the free and bound form were observed in the 13C spectrum of the carbohydrate-protein complex. The dissociation rate constants were consequently determined by full lineshape analysis of the 13C spectrum. Comparison with simplified analyses relying only on the linewidth of the 1H and 13C signals of the free ligand were made and the justification

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48

Prasanna, B., B. Srinivas, Y. Jagannadham, and Sumangala Rao. "An Efficient Synthesis of Thiazolo and Thiadiazolo Quinoxaline Derivatives in Ionic Liquid." E-Journal of Chemistry 9, no. 2 (2012): 893–98. http://dx.doi.org/10.1155/2012/865414.

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A series of 3-substitutedphenyl-1-thia-tetrazopentaleno[1,2-b] naphthalene4(a-d)and 2-substitutedphenyl-1-thia-pentazopentaleno[1,2-b] naphthalene5(a-d)were synthesizedvia., the reaction of 2-aminothiazoles2(a-d)and 2-aminothiadiazoles3(a-d)with 2,3-dichloro quinoxaline1in ionic liquid without using any catalyst. This protocol has the advantages of easier workup, milder reaction conditions, high yields, and environmentally benign procedure over traditional methods. The synthesized compounds4(a-d)and5(a-d)tested for their anti-fungal activity and these compounds were characterized by IR, NMR an

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49

Wojcińska, Małgorzata, Jeffrey Williams, Tom J. Mabry, et al. "Flavonol Triglycosides from the Leaves of Silphium Albiflorum." Natural Product Communications 1, no. 11 (2006): 1934578X0600101. http://dx.doi.org/10.1177/1934578x0600101105.

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In the course of chemotaxonomic studies of the genus Silphium two new and six known flavonol glycosides were isolated from the leaves of S. albiflorum. The structures of the new flavonoids were established by spectral analysis (1H NMR, 13C NMR, HMQC, HMBC, ROESY, TOCSY, MS) as isorhamnetin 3-O-α-L-rhamnosyl (1′“→6″)-O-β-D-galactopyranoside 7-O-β-D-apiofuranoside (1) and quercetin 3-O-α-L-rhamnosyl (1′“→6″)-O-β-D-galactopyranoside 7-O-β-D-apiofuranoside (2). LC-MS and LC-MSn (with post-column manganese complexation) were applied to elucidate the structures of some of the studied compounds.

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50

Chai, Lan-Qin, Yu-Li Zhang, Jun-Feng Tong, and Gang Liu. "Synthesis, Crystal Structure and Fluorescence Behavior of 2,6- Di(thiophen-2-yl)-benzo[1,2-d:4,5-d´]bisoxazole." Zeitschrift für Naturforschung B 68, no. 3 (2013): 239–44. http://dx.doi.org/10.5560/znb.2013-2301.

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An effective and clean new aerobic approach for the synthesis of 2,6-disubstituted benzobisoxazole by using a one-pot reaction of an organic aminoxyl radical as the catalyst is reported. 2,6- Di(thiophen-2-yl)-benzo[1,2-d : 4,5-d´]bisoxazole was synthesized with catalysis by the free radical 4-methoxy-TEMPO and characterized by 1H and 13C NMR spectroscopy, HRMS, as well as by elemental analysis, UV/Vis and emission spectroscopy. The crystal structure of the title compound has been determined by single-crystal X-ray diffraction. It crystallizes in the monoclinic space group C2/c with a=12.531(1

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