КФУ. Карточка публикации. Determination of preferred conformations of ibuprofen in chloroform by 2D NOE spectroscopy

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DETERMINATION OF PREFERRED CONFORMATIONS OF IBUPROFEN IN CHLOROFORM BY 2D NOE SPECTROSCOPY

Форма представления

Статьи в зарубежных журналах и сборниках

Год публикации

2014

Язык

английский

Авторы, сотрудники КФУ

Ефимов Сергей Владимирович, автор

Клочков Владимир Васильевич, автор

Ходов Илья Анатольевич, автор

Библиографическое описание на языке оригинала

Determination of preferred conformations of ibuprofen in chloroform by 2D NOE spectroscopy

Аннотация

Solution of an anti-inflammatory drug ibuprofen ((RS)-2-(4-isobutylphenyl) propionic acid) in chloroform was studied by nuclear magnetic resonance spectroscopy. A set of 2D NOESY spectra was analyzed in order to obtain atom-atom distances. Since ibuprofen is known to exist as an ensemble of different conformations, these distances are averaged over the ensemble. To compare experimental and calculated distances, three models of averaging were concerned. Our data allowed to determine the dominant conformers of ibuprofen dissolved in chloroform. The population of conformers in the saturated solution leads to a certain crystal morphology formed within the nucleation process. Observed and calculated 13C chemical shifts (at the DFT/B3LYP/6-311+G(2d,p) level) were in good agreement. ? 2014 Elsevier B.V. All rights reserved.

Ключевые слова

QUIET-NOESY, NOESY, 2D NOESY, Conformation.

Название журнала

EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

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https://repository.kpfu.ru/?p_id=120418

Полная запись метаданных

Поле DC	Значение	Язык
dc.contributor.author	Ефимов Сергей Владимирович	ru_RU
dc.contributor.author	Клочков Владимир Васильевич	ru_RU
dc.contributor.author	Ходов Илья Анатольевич	ru_RU
dc.date.accessioned	2014-01-01T00:00:00Z	ru_RU
dc.date.available	2014-01-01T00:00:00Z	ru_RU
dc.date.issued	2014	ru_RU
dc.identifier.citation	Determination of preferred conformations of ibuprofen in chloroform by 2D NOE spectroscopy	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/?p_id=120418	ru_RU
dc.description.abstract	EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES	ru_RU
dc.description.abstract	Solution of an anti-inflammatory drug ibuprofen ((RS)-2-(4-isobutylphenyl) propionic acid) in chloroform was studied by nuclear magnetic resonance spectroscopy. A set of 2D NOESY spectra was analyzed in order to obtain atom-atom distances. Since ibuprofen is known to exist as an ensemble of different conformations, these distances are averaged over the ensemble. To compare experimental and calculated distances, three models of averaging were concerned. Our data allowed to determine the dominant conformers of ibuprofen dissolved in chloroform. The population of conformers in the saturated solution leads to a certain crystal morphology formed within the nucleation process. Observed and calculated 13C chemical shifts (at the DFT/B3LYP/6-311+G(2d,p) level) were in good agreement. ? 2014 Elsevier B.V. All rights reserved.	ru_RU
dc.language.iso	ru	ru_RU
dc.subject	QUIET-NOESY	ru_RU
dc.subject	NOESY	ru_RU
dc.subject	2D NOESY	ru_RU
dc.subject	Conformation.	ru_RU
dc.title	Determination of preferred conformations of ibuprofen in chloroform by 2D NOE spectroscopy	ru_RU
dc.type	Статьи в зарубежных журналах и сборниках	ru_RU