Spatial structure of felodipine dissolved in DMSO by 1D NOE and 2D NOESY NMR spectroscopy

► Internuclear distances in felodipine were obtained by analysis of 1D and 2D NOE data. ► Obtained effective distances were compared with quantum-chemical calculations. ► Fractions of different conformers of felodipine dissolved in DMSO were estimated. Small organic molecules in dissolved state exis...

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Bibliographic Details
Published in:Journal of molecular structure 2013-03, Vol.1035, p.358-362
Main Authors: Khodov, I.A., Nikiforov, M.Yu, Alper, G.A., Blokhin, D.S., Efimov, S.V., Klochkov, V.V., Georgi, N.
Format: Article
Language:English
Subjects:
Conformational analysis
dimethyl sulfoxide
Jump model
NOE
Nuclear magnetic resonance
nuclear magnetic resonance spectroscopy
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Summary:► Internuclear distances in felodipine were obtained by analysis of 1D and 2D NOE data. ► Obtained effective distances were compared with quantum-chemical calculations. ► Fractions of different conformers of felodipine dissolved in DMSO were estimated. Small organic molecules in dissolved state exist as an ensemble of conformers. In this work conformation of felodipine in dimethyl sulphoxide was studied and dominant stable conformers were determined. Effective interatomic distances were obtained by means of NOE spectroscopy. Fractions of different conformers were estimated by comparing effective distances and those obtained from quantum-chemical calculation [8]; averaging of distances was made following the N-site jump model.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2012.11.040