【作者】 孙晓丽； 谢冰； 孙雨安； 董春红； 李存红； 王国庆；

【Author】 Sun Xiaoli~1,Xie Bing~1,Sun Yu-an~1,Dong Chunhong~2,Li Cunhong~2,Wang Guo-qing~(1*) (1 Department of Applied Chemisty,Zhengzhou University of Light Industry,Zhengzhou 450002;2 Research Center for Huai Chinese Medicines,Jiaozuo University,Jiaozuo 454003)

【机构】 郑州轻工业学院应用化学系； 焦作大学 环药研究中心；

【摘要】 <正>梓醇(catalpol)具有降血糖、利尿、缓泻和调节免疫功能的多种药理作用,广泛存在于民间作为苦味补药、镇静药、解热药等植物药中。近年来有较多关于化合物NMR谱的量化预测研究,可以提供分子内效应、分子间效应、绝对化学位移值等大量信息。规范不变原子轨道GIAO(gauge-independent atomic orbital)方法是目前公认的预测NMR化学位移较为准确的理论方法,已成功用于一些小分子和中等大小分子体系的NMR化学位移值的理论预测。更多还原

【Abstract】 The molecular structure of catalpol was optimized by density-functional theory（DFT） at B3LYP/6-311G^** level.The chemical shift ¹H and ¹³C of catalpol were theoretically calculated using the GIAO（gauge-independent atomic orbital） at B3LYP/6-311G^** and HF/6-311G^** level, and linear correlation analysis was performed between the theoretical and experimental chemical shift.The results indicate theδ¹³C- andδ¹H-NMR that calculated using GIAO-B3 LYP/6-311G^** level are relatively ideal with correlation coefficient（R） of 0.9853 and 0.9494,SD of 4.43 ppm and 0.35 ppm,respectively.It is helpful for assignment the NMR shift of catalpol derivatives.更多还原