6,7-二羟基香豆素的分子光谱性质及药理活性研究

Molecular Spectral Properties and Pharmacological Activities Research of 6,7-Dihydroxycoumarin

选择了狼把草药物成分6,7-二羟基香豆素分子为研究对象,通过密度泛函理论方法探究了基态分子构型的电荷分布、振动频率、核磁共振、拉曼、圆二色等光谱性质.其结果与实验结果基本一致,相对误差较小.我们通过对分子前沿轨道、分子能量、Fukui函数、二级微扰能及NBO分析等进行了详细的计算,推导出6,7-二羟基香豆素分子以供电子性质为主,其酯基与酚羟基为分子类药理活性位点.这些结果连同分子能量数据,系统地为6,7-二羟基香豆素分子的活性做了理论解释,为后续实验的设计发挥了积极的指导意义.

6,7-Dihydroxycoumarin in wolf grass was selected as the study object,and the spectral properties of the ground state molecular structure,vibration frequency,nuclear magnetic resonance,Raman,round dichroism were investigated by density functional theory. The experimental results were agreed well with the calculations,and the relative error was very small. We calculated the molecular front orbital,molecular energy,Fukui function,the second-order perturbation energy and NBO analysis,the electronic properties of 6,7-dihydroxycoumarin were clarified. The ester group and the phenolic hydroxyl group are molecular pharmacological active sites. Both these results and the molecular energy data can explain the activity of 6,7-dihydroxycoumarin systematically,also the positive guiding significance order to the design of subsequent experiments was important.