Journal of Molecular Structure, volume 1104, pages 63-69
Detailed NOESY/T-ROESY analysis as an effective method for eliminating spin diffusion from 2D NOE spectra of small flexible molecules
Efimov S.V.
1
,
Khodov Ilya A.
2, 3
,
Ratkova E L
4
,
Kiselev M G
4
,
Berger Stefan
5
,
Klochkov V V
1
5
Institute of Analytical Chemistry, Leipzig University, Linnéstraße 3, Leipzig D-04103, Germany
|
Publication type: Journal Article
Publication date: 2016-01-01
Journal:
Journal of Molecular Structure
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 3.8
ISSN: 00222860
Organic Chemistry
Inorganic Chemistry
Spectroscopy
Analytical Chemistry
Abstract
An intriguing property of the multistep magnetization transfer, so-called spin diffusion, is that it can affect the results of NMR-based analysis of conformer distribution of small molecules in solution. Therefore, the contribution of spin diffusion should be subtracted in order to obtain accurate data on molecular conformations and their distributions. Several methods have been developed for this purpose, but many of them have a lack of versatility. These methods were critically analysed, and two approaches to eliminate spin diffusion were tested during the study of felodipine as the drug molecule of small size. QUIET-NOESY was found to be a powerful technique to solve this problem. The second method, combined analysis of two sets of spectra, NOESY and T-ROESY, was tested and proved to be the most correct way of obtaining exact internuclear distances in a flexible molecule in solution.
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2
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Efimov S. et al. Detailed NOESY/T-ROESY analysis as an effective method for eliminating spin diffusion from 2D NOE spectra of small flexible molecules // Journal of Molecular Structure. 2016. Vol. 1104. pp. 63-69.
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Efimov S., Khodov I. A., Ratkova E. L., Kiselev M. G., Berger S., Klochkov V. V. Detailed NOESY/T-ROESY analysis as an effective method for eliminating spin diffusion from 2D NOE spectra of small flexible molecules // Journal of Molecular Structure. 2016. Vol. 1104. pp. 63-69.
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TY - JOUR
DO - 10.1016/j.molstruc.2015.09.036
UR - https://doi.org/10.1016%2Fj.molstruc.2015.09.036
TI - Detailed NOESY/T-ROESY analysis as an effective method for eliminating spin diffusion from 2D NOE spectra of small flexible molecules
T2 - Journal of Molecular Structure
AU - Efimov, S.V.
AU - Ratkova, E L
AU - Kiselev, M G
AU - Khodov, Ilya A.
AU - Berger, Stefan
AU - Klochkov, V V
PY - 2016
DA - 2016/01/01 00:00:00
PB - Elsevier
SP - 63-69
VL - 1104
SN - 0022-2860
ER -
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@article{2016_Efimov
author = {S.V. Efimov and E L Ratkova and M G Kiselev and Ilya A. Khodov and Stefan Berger and V V Klochkov},
title = {Detailed NOESY/T-ROESY analysis as an effective method for eliminating spin diffusion from 2D NOE spectra of small flexible molecules},
journal = {Journal of Molecular Structure},
year = {2016},
volume = {1104},
publisher = {Elsevier},
month = {jan},
url = {https://doi.org/10.1016%2Fj.molstruc.2015.09.036},
pages = {63--69},
doi = {10.1016/j.molstruc.2015.09.036}
}
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