KFU. Card publication. 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

Form of presentation

Articles in international journals and collections

Year of publication

2014

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Authors, employees of KFU

Efimov Sergey Vladimirovich, author

Klochkov Vladimir Vasilevich, author

Khodov Ilya Anatolevich, author

Bibliographic description in the original language

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

Annotation

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.

Keywords

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

The name of the journal

EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

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

https://repository.kpfu.ru/eng/?p_id=120418&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.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/eng/?p_id=120418&p_lang=2	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	Articles in international journals and collections	ru_RU