摘要
运用量子化学密度泛函理论方法研究两个蒽醌类天然产物的旋光值,并与实验值作比较,确定了这两个活性化合物的绝对立体构型.通过GIAO方法计算比较Zenkequinone A的核磁共振碳谱数据,计算值与实验值吻合非常好,从而验证了所研究分子平面结构的准确性.
absolute configurations of two natural productsZenkequinone A and Zenkequinone B are determined by comparison of the experimental optical rotation(OR)data with theoretical values calculated from density functional theory(DFT).And the accuracy of the molecular plane structure is verified by the agreement between the calculation result of the CNMR data for Zenkequinone Athrough DFT/GIAO and the experimental value.
出处
《玉溪师范学院学报》
2016年第4期27-32,共6页
Journal of Yuxi Normal University
