期刊
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
卷 2008, 期 23, 页码 3960-3969出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/ejoc.200800358
关键词
steroids; NMR spectroscopy; density functional calculations; J-based analysis
资金
- Ministerio de Educacion y Ciencia [CQT2005-00793]
- Xunta de Galicia [PGIDI06PXIC103118PN, PGIDIT05RMA10302PR]
In order to reproduce the stereochemical dispositions of the epoxy and hydroxy functionalities, four 3 beta,7-hydroxy-5,6-epoxycholestanes were easily prepared from cholesterol, and their NMR spectroscopic data were experimentally obtained from 1D and 2D NMR experiments. An exhaustive QM-J-based analysis was then performed to replicate the experimental H-H and C-H coupling constants as well as the C-13 NMR chemical shifts. The B3LYP GIAO methodology with the 6-311-G(d,p) basis set was chosen and showed that the data obtained from rings A and B were sufficient to calculate the correct stereochemistry of the 5,6-epoxy and 7-hydroxy groups. ((C) Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008).
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