2D NMR analysis of highly restricted internal rotation in 2-methylthio-3H-4- p-bromophenyl)-7-[( ortho- and para-substituted)-phenylthio]-1,5-benzodiazepines

The complete assignments of twelve 4-ary1-7-thioary1-1,5-benzodiazepines 1H and 13C spectra, performed with the use of high resolution variable solvent and temperature 1D and 2D techniques (e.g. HOMOCOSY, NOESY, HMQC and HMBC), lead to the determination of conformational equilibria between two rotam...

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Bibliographic Details
Published inSpectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 56; no. 9; pp. 1661 - 1673
Main Authors Cortes C., E., Becerra L., M.I., Osornio P., Y.M., Dı́az T., E., Jankowski, K.
Format Journal Article
LanguageEnglish
Published England Elsevier B.V 01.08.2000
Subjects
Benzodiazepines - chemistry
Conformations
Drug products
High resolution techniques
Magnetic Resonance Spectroscopy - methods
Molecular Conformation
Molecular dynamics
Molecular orientation
Molecular spectroscopy
NMR analysis
Nuclear magnetic resonance spectroscopy
Restricted rotation
Rotation
Restricted rotation
High resolution techniques
NMR analysis
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Summary:The complete assignments of twelve 4-ary1-7-thioary1-1,5-benzodiazepines 1H and 13C spectra, performed with the use of high resolution variable solvent and temperature 1D and 2D techniques (e.g. HOMOCOSY, NOESY, HMQC and HMBC), lead to the determination of conformational equilibria between two rotamers having the aromatic ring of the thioaryl oriented in a perpendicular or helical orientation toward the benzodiazepine ring. The restricted rotation was evaluated from the population of these conformers.
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ISSN:1386-1425
DOI:10.1016/S1386-1425(00)00242-0