含时密度泛函理论
糖苷
苷元
构象异构
化学
槐花
立体化学
计算化学
密度泛函理论
有机化学
分子
医学
替代医学
中医药
病理
作者
Xin Li,Shengli Yang,Hao‐Ke He,Qianru Zhang,Ning Zhang,Sujuan Wang
标识
DOI:10.1080/10286020.2022.2100359
摘要
Three previously undescribed aromatic diglycosides (1, 5, and 8) and six known analogs (2-4, 6, 7, and 9) were isolated from the roots and rhizomes of Sophora tonkinensis Gagnep. Their structures were elucidated by detailed spectroscopic analysis. The absolute configuration of compound 8 was determined by comparing the experimental and TDDFT calculated ECD spectra of 8 and aglycone 8a. Furthermore, a multistep conformer filtering procedure for TDDFT calculation of flexible glycoside was proposed, which afforded high accuracy with acceptable computing cost in determining the absolute configuration of glycosides using quantum calculated ECD.
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