KFU. Card publication. The importance of suppressing spin diffusion effects in the accurate determination of the spatial structure of a flexible molecule by nuclear Overhauser effect spectroscopy

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THE IMPORTANCE OF SUPPRESSING SPIN DIFFUSION EFFECTS IN THE ACCURATE DETERMINATION OF THE SPATIAL STRUCTURE OF A FLEXIBLE MOLECULE BY NUCLEAR OVERHAUSER EFFECT SPECTROSCOPY

Form of presentation

Articles in international journals and collections

Year of publication

2016

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Authors, employees of KFU

Efimov Sergey Vladimirovich, author

Klochkov Vladimir Vasilevich, author

Khodov Ilya Anatolevich, author

Other authors

Batista de Carvalho Luís Alberto Esteves, author

Kiselev Mikhail Grigorevich, author

Bibliographic description in the original language

The importance of suppressing spin diffusion effects in the accurate determination of the spatial structure of a flexible molecule by nuclear Overhauser effect spectroscopy

Annotation

Two-dimensional nuclear Overhauser effect spectroscopy is applied to the elucidation of conformation distribution of small molecules in solution. An essential influence of the nonlinear multistep magnetization transfer (spin diffusion) on the NMR-based analysis of conformers distribution for small druglike molecules in solution was revealed. Therefore, the spin diffusion should be eliminated from the obtained NMR data in order to obtain accurate results. Efficiency of QUIET-NOESY spectroscopy in solving the problem of accurate determination of inter-proton distances in a small molecule was shown in a study of ibuprofen. Although it requires much experimental time, this technique was found to be helpful to solve the spin diffusion problem. ? 2015 Elsevier B.V. All rights reserved.

Keywords

conformation, 2D QUIET-NOESY, ibuprofen, 2D QUIET-NOESY, Conformation, Ibuprofen.

The name of the journal

JOURNAL OF MOLECULAR STRUCTURE

URL

http://www.scopus.com/inward/record.url?eid=2-s2.0-84947272108&partnerID=40&md5=13666b655685a3c23699ffb09a3ae738

Please use this ID to quote from or refer to the card

https://repository.kpfu.ru/eng/?p_id=120417&p_lang=2

Full metadata record

Field DC	Value	Language
dc.contributor.author	Efimov Sergey Vladimirovich	ru_RU
dc.contributor.author	Klochkov Vladimir Vasilevich	ru_RU
dc.contributor.author	Khodov Ilya Anatolevich	ru_RU
dc.contributor.author	Batista de Carvalho Luís Alberto Esteves	ru_RU
dc.contributor.author	Kiselev Mikhail Grigorevich	ru_RU
dc.date.accessioned	2016-01-01T00:00:00Z	ru_RU
dc.date.available	2016-01-01T00:00:00Z	ru_RU
dc.date.issued	2016	ru_RU
dc.identifier.citation	The importance of suppressing spin diffusion effects in the accurate determination of the spatial structure of a flexible molecule by nuclear Overhauser effect spectroscopy	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/eng/?p_id=120417&p_lang=2	ru_RU
dc.description.abstract	JOURNAL OF MOLECULAR STRUCTURE	ru_RU
dc.description.abstract	Two-dimensional nuclear Overhauser effect spectroscopy is applied to the elucidation of conformation distribution of small molecules in solution. An essential influence of the nonlinear multistep magnetization transfer (spin diffusion) on the NMR-based analysis of conformers distribution for small druglike molecules in solution was revealed. Therefore, the spin diffusion should be eliminated from the obtained NMR data in order to obtain accurate results. Efficiency of QUIET-NOESY spectroscopy in solving the problem of accurate determination of inter-proton distances in a small molecule was shown in a study of ibuprofen. Although it requires much experimental time, this technique was found to be helpful to solve the spin diffusion problem. ? 2015 Elsevier B.V. All rights reserved.	ru_RU
dc.language.iso	ru	ru_RU
dc.subject	conformation	ru_RU
dc.subject	2D QUIET-NOESY	ru_RU
dc.subject	ibuprofen	ru_RU
dc.subject	2D QUIET-NOESY	ru_RU
dc.subject	Conformation	ru_RU
dc.subject	Ibuprofen.	ru_RU
dc.title	The importance of suppressing spin diffusion effects in the accurate determination of the spatial structure of a flexible molecule by nuclear Overhauser effect spectroscopy	ru_RU
dc.type	Articles in international journals and collections	ru_RU