Search results for "MR Spectroscopy"
showing 10 items of 125 documents
Structural, Thermoanalytical and Molecular Modeling Studies on N-(3-hydroxypropyl) 3a,12a-Dihydroxy-5b-cholan-24-amide and Its Monohydrates
2007
The synthetic method for preparing N-(3-hydroxypropyl) 3 alpha,12 alpha-dihydroxy-5 beta-cholan-24-amide can lead to formation of at least three different crystal forms - an anhydrous compound and two monohydrates. The structural and thermal properties of these forms have been characterized by 13C-CP/MAS-NMR and IR spectroscopy, thermo- gravimetry, differential scanning calorimetry and by powder and single crystal x-ray crystallography. In addition, theoretical 13C-NMR chemical shift calculations were also performed for the anhydrous compound and for the first monohydrate, starting from single crystal structures and the structures of these species have now been verified. The first monohydra…
Design of a bivalent peptide with two independent elements of secondary structure able to fold autonomously.
2008
This article describes a strategy to develop, starting from a de novo design, bivalent peptides containing two different (alpha-helix and beta-hairpin) and independent secondary-structure elements. The design was based on the use of conformationally restricted peptide libraries. Structural characterization by NMR revealed that the peptides were stable and did not show any long-range NOE interactions between the N-terminal beta-hairpin and the C-terminal alpha-helix. These results suggest that the two elements of secondary structure are stable and well folded. Copyright (C) 2008 European Peptide Society and John Wiley & Sons. Ltd.
Quality assessment of protein NMR structures.
2013
Biomolecular NMR structures are now routinely used in biology, chemistry, and bioinformatics. Methods and metrics for assessing the accuracy and precision of protein NMR structures are beginning to be standardized across the biological NMR community. These include both knowledge-based assessment metrics, parameterized from the database of protein structures, and model versus data assessment metrics. On line servers are available that provide comprehensive protein structure quality assessment reports, and efforts are in progress by the world-wide Protein Data Bank (wwPDB) to develop a biomolecular NMR structure quality assessment pipeline as part of the structure deposition process. These qu…
Investigation of sodium ions in cheeses by 23Na NMR spectroscopy
2008
International audience; The reduction in the salt content of foods without affecting their production methods and sensorial properties is a current challenge for the food industry. In foods, sodium ions can adopt various motional states through interactions with macromolecules such as hydrocolloids or exchange between two phases in heterogeneous systems. A correlation between sodium ion mobility and the saltiness perception has been suggested, the role of sodium ions with restricted motion or "bound" sodium being of particular consideration. There is therefore a need to investigate the mobility states of the different pools of sodium ions and to quantify these fractions to develop a better …
Fusion of the
2015
Chronic obstructive pulmonary disease, COPD, affects the condition of the entire human organism and causes multiple comorbidities. Pathological lung changes lead to quantitative changes in the composition of the metabolites in different body fluids. The obstructive sleep apnea syndrome, OSAS, occurs in conjunction with chronic obstructive pulmonary disease in about 10–20 % of individuals who have COPD. Both conditions share the same comorbidities and this makes differentiating them difficult. The aim of this study was to investigate whether it is possible to diagnose a patient with either COPD or the OSA syndrome using a set of selected metabolites and to determine whether the metabolites t…
State of the art of CPMAS 13C-NMR spectroscopy applied to natural organic matter
2004
A number of different techniques are presently available for characterizing humified natural organic matter (NOM). Carbon-13 nuclear magnetic resonance spectroscopy (13C-NMR) in the solid state using cross-polarization (CP) and magic angle spinning (MAS) represents the most powerful experimental approach used to collect direct information on the structural and conformational characteristics of humic carbon backbones. Despite the problems due to the presence of paramagnetic impurities and the generally low organic matter concentration, cross-polarization magic angle spinning 13C-NMR spectroscopy (CPMAS 13C-NMR) is applied in soil chemistry and geochemistry mainly because of its relevance in …
Zero-field nuclear magnetic resonance spectroscopy of viscous liquids
2014
Abstract We report zero-field NMR measurements of a viscous organic liquid, ethylene glycol. Zero-field spectra were taken showing resolved scalar spin–spin coupling (J-coupling) for ethylene glycol at different temperatures and water contents. Molecular dynamics strongly affects the resonance linewidth, which closely follows viscosity. Quantum chemical calculations have been used to obtain the relative stability and coupling constants of all ethylene glycol conformers. The results show the potential of zero-field NMR as a probe of molecular structure and dynamics in a wide range of environments, including viscous fluids.
Assignment of1H and13C NMR data for (−)-methyl thyrsiflorin A and some scopadulan precursors
2001
The 1H and 13C NMR spectral analysis of synthetic (−)-methylthyrsiflorin A and 10 scopadulan precursors is reported. Resonance assignments were based on one- and two-dimensional NMR techniques, which included 1H, 13C, DEPT and HMQC and also 1D NOE difference spectroscopy. Copyright © 2001 John Wiley & Sons, Ltd.
Nuclear charge radii of the even sulphur isotopesS32,S34, andS36and ofP31using muonic atoms
1985
Energies of muonic x rays of the Lyman series of the even sulphur isotopes /sup 32/S, /sup 34/S, and /sup 36/S and of natural phosphorus have been determined with absolute precisions up to 23 parts/10/sup 6/. Equivalent Barrett charge radii R/sub k/,..cap alpha.. have been deduced. Their differences between the sulphur isotopes amount to ..delta..R/sub k/,..cap alpha..( /sup 34/S- /sup 32/ S) = 29.7(1.4) am and ..delta..R/sub k/,..cap alpha..( /sup 36/S- /sup 34/ S) = 18.7(1.5) am. Combining these results with recent elastic electron scattering data, we obtain in a model-independent way ..delta../sup 1/2/( /sup 34/S- /sup 3/ 2S) = 23.1(1.2) am and ..delta../sup 1/2/( /sup 36/S- /sup 3/ 4S) …
High-pressure NMR spectroscopy: An in situ tool to study tin-catalyzed synthesis of organic carbonates from carbon dioxide and alcohols. Part 2 [1]
2015
Dialkoxide diorganotin(IV) complexes are known to readily react with carbon dioxide under pressure and they are considered as suitable catalyst precursor models for the direct synthesis of organic carbonates. To gain a better understanding of CO2 insertion processes with Sn-OR bonds, the reactivity of n-Bu2Sn(OCH(CH3)(2))(2) (2) was investigated using high-pressure NMR (HP-NMR) spectroscopy. In deuterated solvents (isopropanol-d(8) and toluene-d(8)) under 50 bar of CO2 pressure at 80 degrees C, Sn-119{H-1} NMR experiments revealed the exclusive formation of an unprecedented tetraorganodistannoxane species, characterized as the bis[diisopropycarbonatotetrabutyldistannoxane] complex, {[n-Bu2S…