拓展实验白藜芦醇谱学指认与分析

Identification and Spectroscopic Analysis of Resveratrol for Pharmaceutical Professional Expansion Experiments

采用密度泛函理论的方法(DFT B3LYP/6-31++G),优化白藜芦醇(BLLC)及其16种衍生物的结构,通过改变不同类型的取代基和不同位置的取代基,来分析不同的取代基对白藜芦醇饱和蒸汽压p有着不同的影响,并通过计算得到相关性系数R最大的ESP-O7电荷值与饱和蒸气压的线性方程(y=-48.6x+15.55;R=0.67687);用DFT方法预测了16种白藜芦醇衍生物的红外光谱(IR),对其的特征峰进行指认和归属,模拟了白藜芦醇及其16种白藜芦醇衍生物的C原子核磁共振光谱图、圆二色光谱(ECD)等分子光谱,并对其特征峰进行一一指认和归属,这些模拟研究将为制药专业拓展实验白藜芦醇及其衍生物的光谱以及构效关系提供基础数据。

The method of density functional theory(DFT)was used to optimize the structure of resveratrol and its derivatives at DFT B3 LYP/6-31++G level.Through changing different types of substituents and different positions of substituents,the effect of different substituents on saturated vapor pressure of resveratrol was analyzed.The linear equation(y=-48.6 x+15.55)with the highest correlation of ESP-O7 charge value and saturated vapor pressure was obtained,and DFT was also use to predict infrared spectrum of 16 kinds of derivatives,and its characteristic peaks were identified and assigned.This paper can provide powerful reference for the study of the spectral prediction and structure activity relationship of other resveratrol derivatives.