Graduate School of Biomedical Sciences, Nagasaki University , 1-14 Bunkyo-machi, Nagasaki 852-8521, Japan.
Org Lett. 2015 Jan 2;17(1):46-9. doi: 10.1021/ol503212v. Epub 2014 Dec 12.
The stereochemistry of the C-glycosidic ellagitannins, vescalagin and castalagin, has been reinvestigated using computational methods. DFT calculations of their (1)H and (13)C NMR spectra, as well as TDDFT calculations of the ECD spectra of their des-hexahydroxydiphenoyl analogues, revealed that the structure of the triphenoyl moiety of vescalagin and castalagin should be revised.
使用计算方法重新研究了 C-糖苷鞣花单宁，即韦斯卡灵和卡斯托拉金的立体化学。它们的（1）H 和（13）C NMR 光谱的 DFT 计算，以及它们去六氢二苯甲酰基类似物的 ECD 光谱的 TDDFT 计算表明，韦斯卡灵和卡斯托拉金的三苯甲酰部分的结构应该进行修正。
