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13C-NMR spectra of santalol derivatives: a comparison of DFT-based calculations and database-oriented prediction techniques

✍ Scribed by Iris Stappen; Gerhard Buchbauer; Wolfgang Robien; Peter Wolschann

Book ID
102530594
Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
137 KB
Volume
47
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

A systematic investigation of a series of santalol and epi‐santalol derivatives by means of ab initio and density functional theory (DFT) calculations together with database‐oriented prediction methods leads to a configurational reassignment within this compound class. The DFT calculations as well as the HOSE‐code and neural network‐based predictions allow deriving a general rule set for unambiguous assignment within this compound class. The methyl group in position 2′ serves as an indication for the configuration at this stereocenter allowing easy differentiation between santalol derivatives and their diastereomers belonging to the epi‐santalol series. Copyright © 2009 John Wiley & Sons, Ltd.

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