Semiempirical calculation of13C nuclear magnetic resonance chemical shifts of acyclic hydrocarbons. Application to the stereochemical analysis of steroidal side chains
作者:
Manuel Gonzalez-Sierra,
Daniel A. Bustos,
Edmundo A. Ruveda,
Alejandro C. Olivieri,
Mariano Grasselli,
期刊:
Canadian Journal of Chemistry
(NRC Available online 1988)
卷期:
Volume 66,
issue 1
页码: 71-75
ISSN:0008-4042
年代: 1988
DOI:10.1139/v88-010
出版商: NRC Research Press
数据来源: NRC
摘要:
A semiempirical approach for predicting13C nuclear magnetic resonance chemical shifts of acyclic hydrocarbons has been adapted to a microcomputer program. A series of methyl and dimethyl substituted cholesterols has been studied using this program, and the predicted shifts are in agreement with literature reports. Preferred conformations of the steroidal side chains have been also predicted and agree with previous studies. A simple rule for analyzing the trends in the chemical shift of the carbon C-20, which is sensitive to changes in the configuration at C-22, is also given, not only for hydrocarbon side chains but also for hydroxy substituted compounds.
点击下载:
PDF
(291KB)
返 回