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• W2034240995 abstract "The reliable determination of stereocenters contained within chemical structures usually requires utilization of NMR data, chemical derivatization, molecular modeling, quantum-mechanical (QM) calculations and, if available, X-ray analysis. In this article, we show that the number of stereoisomers which need to be thoroughly verified, can be significantly reduced by the application of NMR chemical shift calculation to the full stereoisomer set of possibilities using a fragmental approach based on HOSE codes. The applicability of this suggested method is illustrated using experimental data published for a series of complex chemical structures. Copyright © 2009 John Wiley & Sons, Ltd." @default.
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• W2034240995 date "2009-04-01" @default.
• W2034240995 modified "2023-09-27" @default.
• W2034240995 title "The application of empirical methods of¹³C NMR chemical shift prediction as a filter for determining possible relative stereochemistry" @default.
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• W2034240995 doi "https://doi.org/10.1002/mrc.2396" @default.
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