scholarly journals NMR-based metabolic profiling and comparison of Japanese persimmon cultivars

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Shoraku Ryu ◽  
Tomonari Muramatsu ◽  
Kazuo Furihata ◽  
Feifei Wei ◽  
Masanori Koda ◽  
...  
Keyword(s):  
Amino Acids ◽  
Nuclear Magnetic Resonance ◽  
Metabolic Profiling ◽  
Nmr Spectra ◽  
Water Suppression ◽  
Fruit Softening ◽  
Citric Acid Concentration ◽  
Japanese Persimmon ◽  
Quantitative Metabolomics ◽  
H Nmr

Abstract Persimmons are a traditional, autumnal, and healthy fruit commonly consumed in Japan and East Asia based on the saying, “a persimmon a day keeps the doctor away.” The differences in metabolites among five major Japanese persimmon cultivars were investigated using a nuclear magnetic resonance (NMR)-based metabolomics approach. By using a broadband water suppression enhanced through T1 effects (WET) method for the sensitive detection of minor metabolites, better discrimination among cultivars and more informative details regarding their metabolic differences have been achieved compared to those achieved in conventional 1H NMR sequences. Among the nonastringent cultivars analyzed, the Taishu cultivar has the highest abundance of amino acids. The Matsumotowase-Fuyu cultivar contains ethyl-β-glycosides as characteristic components, which may relate to fruit softening. Citric acid concentration is higher in Maekawa Jiro than in other nonastringent cultivars. Among the two astringent cultivars analyzed, ethanol was significantly higher in Hiratanenashi than in Yotsumizo, which indicates different reactivity during deastringency treatments. The present study proposes an efficient and relatively quantitative metabolomics approach based on broadband WET NMR spectra.

A 19F nuclear magnetic resonance study of the conjugate Brönsted-Lewis superacid HSO3F-SbF5. Part 1

1999 ◽  
Vol 77 (11) ◽  
pp. 1869-1886 ◽  
Author(s):  
Dingliang Zhang ◽  
Markus Heubes ◽  
Gerhard Hägele ◽  
Friedhelm Aubke
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Nmr Spectra ◽  
Nuclear Magnetic Resonance Study ◽  
Magnetic Resonance Study ◽  
Formation Reaction ◽  
H Nmr ◽  
Acid Conjugate ◽  
Nmr Methods ◽  
Cis And Trans

The Brönsted-Lewis superacid HSO3F-SbF5 or "magic acid" is re-investigated by modern 19F NMR methods over a wide concentration range. The system is found to be considerably more complex than had been assumed previously. A total of 13 different anions are identified of which only five have previously been identified in magic acid. With increasing SbF5 contents the concentration of monomeric anions like [SbF6]-, [SbF5(SO3F)]-, cis- and trans-[SbF4(SO3F)2]-, and mer-[SbF3(SO3F)3]- gradually decreases. Except for [Sb2F11]-, which is present in very small concentrations only, the formation of oligomers involves exclusively μ-fluorosulfato bridges. In addition to donor (SO3F)- and acceptor (SbF5) complex formation to give [SbF5(SO3F)]- and possibly ligand redistribution, the solvolysis of SbF5 or SbF4(SO3F) in HSO3F appears to be the principal formation reaction for polyfluorosulfatofluoroantimonate(V) anions. In glass (NMR tubes) the solvolysis product HF is converted to the oxonium ion [H3O]+, which has previously been identified by 1H NMR and structurally characterized as [H3O][Sb2F11] by us.Key words: magic acid, conjugate superacid, fluorosulfuric acid, 19F NMR spectra.

sHigh resolution 1H nuclear magnetic resonance studies of a flavine and its product with MoCl4

1977 ◽  
Vol 55 (4) ◽  
pp. 575-582 ◽  
Author(s):  
T. Roberie ◽  
N. S. Bhacca ◽  
J. Selbin
Keyword(s):  
Aqueous Solution ◽  
Nuclear Magnetic Resonance ◽  
Binding Sites ◽  
Nmr Spectra ◽  
Coupling Constants ◽  
Side Chain ◽  
Magnetic Resonance Studies ◽  
H Nmr ◽  
Metal Atoms ◽  
1H Nuclear Magnetic Resonance

The high resolution 1H nmr spectra of the substituted flavine, 3-N-methyltetraacetylriboflavine (3-Me-TARF), and its non-aqueous solution complexes with Gd(fod)3, Eu(fod)3, MoCl4, and MoCl4•2CH3(CH2)2CN, were studied in order to try to discern the binding sites of the flavine as it attaches to the molybdenum. Evidence was found that all three metal atoms, Gd(III), Eu(III), and Mo(IV), are attached in solution not only by the primary binding (chelating) sites of the flavine, viz., the O-4 and N-5 atoms, but also by an acetyl oxygen atom, at the C-4′ site of the ribityl side chain. 300 MHz spectra of the 3-Me-TARF have permitted the coupling constants for the side chain methine and methylene protons to be obtained.

Aliphatic diazo compounds. XIV. The synthesis of 7-substituted 3-diazo-2-norbornanones and the infrared and proton and carbon-13 nuclear magnetic resonance spectra of these diazo ketones and their precursors

1984 ◽  
Vol 62 (9) ◽  
pp. 1751-1766 ◽  
Author(s):  
Peter Yates ◽  
John David Kronis
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Nmr Spectra ◽  
Diazo Compounds ◽  
Lower Field ◽  
Tert Butyl ◽  
H Nmr ◽  
Nuclear Magnetic Resonance Spectra ◽  
C Nmr ◽  
Shielding Effects

syn- and anti-7-Isopropyl-2-norbornanone (5 and 6) were prepared by catalytic hydrogenation of 7-isopropylidene-2-norbornanone; syn- and anti-7-benzhydryl-2-norbornane (9 and 10) were prepared in analogous fashion. Ketones 5 and 6 and syn- and anti-7-tert-butyl-2-norbornanone (7 and 8) were converted to the corresponding 3-diazo-2-norbornanones 1–4 via the monotosylhydrazones 44–47 of the corresponding α-diketones 40–43. The 1H and 13C nmr spectra of 1–10, 40–47, and their precursors have been analyzed. The 1H nmr spectra of the diazo ketones 1–4 have their C-1 and C-4 bridgehead proton signals shifted to higher and lower field, respectively, relative to the bridgehead signals of the corresponding diketones. The 13C nmr spectra of all pairs of bicyclic epimers shown γ-gauche shielding effects by the 7-substituent at (sp3) C-3 in the syn compounds and at C-5 and C-6 in the anti compounds. A converse effect is found at (sp2) C-2 (and C-3 in the diketones). Comparison of the magnitude of the shielding effects of C-7 methyl, isopropyl, benzhydryl, and tert-butyl substituents gives evidence of δ deshielding effects at C-3 in the syn compounds and at C-5 and C-6 in the anti compounds by methyl substituents on C-8.

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

1997 ◽  
Vol 51 (5) ◽  
pp. 733-737 ◽  
Author(s):  
Markku Mesilaakso ◽  
Eeva-Liisa Tolppa ◽  
Paula Nousiainen
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
1H Nmr ◽  
Nmr Spectra ◽  
Spectral Parameters ◽  
H Nmr ◽  
Iterative Analysis ◽  
Simulation Of Spectra ◽  
Nuclear Magnetic

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.

scholarly journals 1H Nuclear Magnetic Resonance: A Future Approach to the Metabolic Profiling of Psychedelics in Human Biofluids?

2021 ◽  
Vol 12 ◽  
Author(s):  
Sylvana Vilca-Melendez ◽  
Malin V. Uthaug ◽  
Julian L. Griffin
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Nmr Spectroscopy ◽  
Magnetic Resonance ◽  
Metabolic Profiling ◽  
Proton Nuclear Magnetic Resonance ◽  
Future Directions ◽  
H Nmr ◽  
Nuclear Magnetic ◽  
Psychedelic Research

While psychedelics may have therapeutic potential for treating mental health disorders such as depression, further research is needed to better understand their biological effects and mechanisms of action when considering the development of future novel therapy approaches. Psychedelic research could potentially benefit from the integration of metabonomics by proton nuclear magnetic resonance (1H NMR) spectroscopy which is an analytical chemistry-based approach that can measure the breakdown of drugs into their metabolites and their metabolic consequences from various biofluids. We have performed a systematic review with the primary aim of exploring published literature where 1H NMR analysed psychedelic substances including psilocin, lysergic acid diethylamide (LSD), LSD derivatives, N,N-dimethyltryptamine (DMT), 5-methoxy-N,N-dimethyltryptamine (5-MeO-DMT) and bufotenin. The second aim was to assess the benefits and limitations of 1H NMR spectroscopy-based metabolomics as a tool in psychedelic research and the final aim was to explore potential future directions. We found that the most current use of 1H NMR in psychedelic research has been for the structural elucidation and analytical characterisation of psychedelic molecules and that no papers used 1H NMR in the metabolic profiling of biofluids, thus exposing a current research gap and the underuse of 1H NMR. The efficacy of 1H NMR spectroscopy was also compared to mass spectrometry, where both metabonomics techniques have previously shown to be appropriate for biofluid analysis in other applications. Additionally, potential future directions for psychedelic research were identified as real-time NMR, in vivo1H nuclear magnetic resonance spectroscopy (MRS) and 1H NMR studies of the gut microbiome. Further psychedelic studies need to be conducted that incorporate the use of 1H NMR spectroscopy in the analysis of metabolites both in the peripheral biofluids and in vivo to determine whether it will be an effective future approach for clinical and naturalistic research.

scholarly journals 400MHz H-NMR spectra of amino acids.

1988 ◽  
Vol 37 (3) ◽  
pp. 185-200 ◽  
Author(s):  
Hiromi SUMIKAWA ◽  
Ei-ichiro SUZUKI ◽  
Nobuya NAGASHIMA
Keyword(s):  
Amino Acids ◽  
Nmr Spectra ◽  
H Nmr

scholarly journals Metabolic consequences of sepsis-induced acute lung injury revealed by plasma 1H-nuclear magnetic resonance quantitative metabolomics and computational analysis

2011 ◽  
Vol 300 (1) ◽  
pp. L4-L11 ◽  
Author(s):  
Kathleen A. Stringer ◽  
Natalie J. Serkova ◽  
Alla Karnovsky ◽  
Kenneth Guire ◽  
Robert Paine ◽  
...  
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Acute Lung Injury ◽  
Pilot Study ◽  
Magnetic Resonance ◽  
Quantitative Data ◽  
Computational Analysis ◽  
Data Sets ◽  
Total Glutathione ◽  
Quantitative Metabolomics ◽  
H Nmr

Metabolomics is an emerging component of systems biology that may be a viable strategy for the identification and validation of physiologically relevant biomarkers. Nuclear magnetic resonance (NMR) spectroscopy allows for establishing quantitative data sets for multiple endogenous metabolites without preconception. Sepsis-induced acute lung injury (ALI) is a complex and serious illness associated with high morbidity and mortality for which there is presently no effective pharmacotherapy. The goal of this study was to apply 1H-NMR based quantitative metabolomics with subsequent computational analysis to begin working towards elucidating the plasma metabolic changes associated with sepsis-induced ALI. To this end, this pilot study generated quantitative data sets that revealed differences between patients with ALI and healthy subjects in the level of the following metabolites: total glutathione, adenosine, phosphatidylserine, and sphingomyelin. Moreover, myoinositol levels were associated with acute physiology scores (APS) (ρ = −0.53, P = 0.05, q = 0.25) and ventilator-free days (ρ = −0.73, P = 0.005, q = 0.01). There was also an association between total glutathione and APS (ρ = 0.56, P = 0.04, q = 0.25). Computational network analysis revealed a distinct metabolic pathway for each metabolite. In summary, this pilot study demonstrated the feasibility of plasma 1H-NMR quantitative metabolomics because it yielded a physiologically relevant metabolite data set that distinguished sepsis-induced ALI from health. In addition, it justifies the continued study of this approach to determine whether sepsis-induced ALI has a distinct metabolic phenotype and whether there are predictive biomarkers of severity and outcome in these patients.

scholarly journals Nuclear Magnetic Resonance-based Metabolomics of Blood Plasma from Dairy Calves Infected with the Main Causal Agents of Bovine Respiratory Disease (BRD)

2021 ◽  
Author(s):  
Mariana Santos-Rivera ◽  
Nicholas C. Fitzkee ◽  
Rebecca A. Hill ◽  
Richard E. Baird ◽  
Ellianna Blair ◽  
...  
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Blood Plasma ◽  
Respiratory Disease ◽  
Nmr Spectra ◽  
Bovine Respiratory Disease ◽  
Dairy Calves ◽  
Proton Nuclear Magnetic Resonance ◽  
H Nmr ◽  
Nuclear Magnetic

Abstract Each year, Bovine Respiratory Disease (BRD) results in significant economic loss in the cattle sector, and novel metabolic profiling and early diagnosis techniques represent a promising tool for developing effective measures for disease management. Here, proton - Nuclear Magnetic Resonance (1H - NMR) spectra were used to characterize metabolites from blood plasma collected from dairy calves intentionally infected with the main BRD causal agents, bovine respiratory syncytial virus (BRSV) and Mannheimia haemolytica (MH), to generate a well-defined metabolomic profile under controlled conditions. In response to infection, 42 metabolites (BRSV = 27, MH = 24) changed in concentration compared to the Baseline (non-infected) state. Fuel substrates and products exhibited a particularly strong effect, reflecting imbalances that occur during the immune response. Glucose levels decreased only during bacterial infection, suggesting that the clinical signs of bacterial BRD are more energetically taxing than those of viral BRD. Furthermore, 1H - NMR spectra from Baseline and Infected samples were discriminated with an accuracy, sensitivity, and specificity ≥ 95% using chemometrics to model the changes associated with disease, suggesting that metabolic profiles can be used for further development and validation of diagnostic tools.

Carbon-13 nuclear magnetic resonance spectra of E-silyl-alkenes

1980 ◽  
Vol 58 (4) ◽  
pp. 361-368 ◽  
Author(s):  
Constantinos A. Tsipis ◽  
Constantinos A. Tsoleridis
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Quantitative Analysis ◽  
Nmr Spectroscopy ◽  
Carbon Atom ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
Substituent Effects ◽  
H Nmr ◽  
Nuclear Magnetic Resonance Spectra ◽  
C Nmr

Carbon-13 nmr chemical shifts of a number of E-silyl-alkenes containing the silyl substituent at an sp2 carbon atom are presented. Assignments of the chemical shifts have been made by noting systematic variations in the spectra with changes in substituents and by comparison of the chemical shifts to those of the corresponding unsubstituted alkenes. The substituent effects observed were explained on the basis of the π-acceptor ability of the silyl substituents and the structure of the molecules. Comparing the 13C nmr spectra of the E-silyl-alkenes and those of the corresponding unsubstituted alkenes, differential chemical shifts have been obtained which can be used as empirical substituent parameters for the prediction of the 13C nmr spectra of other E-silyl-alkenes not yet studied. It was also demonstrated that 13C nmr spectroscopy can be used without resorting to special techniques (gated decoupling and the addition of paramagnetics) as an alternative method to the 1H nmr for the quantitative analysis of mixtures of regio-isomer E-silyl-alkenes.

Synthesis and nuclear magnetic resonance spectra of platinum compounds with thiourea derivatives

1985 ◽  
Vol 63 (9) ◽  
pp. 2425-2429 ◽  
Author(s):  
F. D. Rochon ◽  
J. Bariyanga ◽  
P. C. Kong
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Sulfur Atom ◽  
Nmr Spectra ◽  
Intramolecular Interaction ◽  
Platinum Compounds ◽  
Thiourea Derivatives ◽  
Methyl Group ◽  
H Nmr ◽  
Nuclear Magnetic Resonance Spectra

Compounds of the type trans-[PtL2T2]Cl2 where L = NH3, methylamine, dimethylamine, pyridine, and 2-aminopyrimidine and T = N-methylthiourea and N,N′-dimethylthiourea and where L = NH3 and T = N,N,N′,N′-tetramethylthiourea have been synthesized. The 1H nmr spectra have shown that the thiourea derivatives are bonded to platinum by the sulfur atom. The methyl protons of N-methylthiourea and one methyl group protons of N,N′-dimethylthiourea in the complexes, where L is aromatic, showed resonance at higher field after coordination to the metal. This was explained by an intramolecular interaction between the methyl group and the aromatic ring. The nmr spectra of the [PtT4]Cl2 compounds were also measured.

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