18β-甘草次酸结构的量子化学计算  

The Quantum Chemistry Calculation of the Structure of 18β-glycyrrhetinic Acid

作　　者：雍建平[1] 张毓洪[1] 

机构地区：[1]宁夏医科大学公共卫生学院,宁夏银川750004

出　　处：《时珍国医国药》2011年第4期835-838,共4页Lishizhen Medicine and Materia Medica Research

基　　金：宁夏回族自治区自然科学基金(No.NZ10108);宁夏医科大学校级项目(No.XM201010)

摘　　要：甘草次酸是中药甘草中的活性成分之一,尤其是其衍生物具有广泛的药理活性。为了给甘草次酸的结构修饰提供依据,采用量子化学理论,在密度泛涵理论(DFT-B3LYP/6-31G)和HF/6-31G基组下分别计算了18β-甘草次酸的结构参数,结果表明两种基组下所得的结果间无显著的差异。同时在DFT-B3LYP/6-31G基组下优化了其空间构型,并计算了其单点能、前线轨道能量和Mulliken电荷布局分布,结果表明计算得到的分子几何优化结构和计算方法可靠,计算结果满意。Glycyrrhetinic acid is one active component of Glycyrrhiza uralensis Fisch,especially,its derivatives exhibit broad spectrum biological activities.To provide the scientific evidence for the structure modification of glycyrrhetinic acid,the bond lengths,bond angles and dihedral angels were calculated by DFT-B3LYP/6-31G and HF/6-31G methods.Subsequently,the optimized structure,charge distribution,molecular total energy,HOMO and LUMO energy were calculated at DFT-B3LYP/6-31G（d,p） basis.The results showed that the molecular geometry optimization of the structure and the calculation method used were reliable.

关 键 词：18Β-甘草次酸 空间构型 结构参数 量子化学计算 

分 类 号：R2-03[医药卫生—中医学]