Stappen Iris, Buchbauer Gerhard, Robien Wolfgang, Wolschann Peter
Department of Clinical Pharmacy and Diagnostics, Center of Pharmacy, University of Vienna, A-1090, Austria.
Magn Reson Chem. 2009 Sep;47(9):720-6. doi: 10.1002/mrc.2452.
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.
通过从头算和密度泛函理论（DFT）计算以及基于数据库的预测方法，对一系列檀香醇和表檀香醇衍生物进行系统研究，从而对该化合物类别进行构型重新分配。DFT计算以及基于HOSE编码和神经网络的预测，使得能够得出一套通用规则集，用于在该化合物类别中进行明确的分配。2'位的甲基可作为该立体中心构型的指示，便于区分檀香醇衍生物及其属于表檀香醇系列的非对映异构体。
