漆姑草挥发油色谱保留值的构效关系研究

Quantitative Structure-retention Relationship Studies of Volatile Oil from Sagina Japonica

用分子连接性指数(nXvt)和原子类型电性拓扑状态指数(Ei)对28个从漆姑草中分离出的挥发油成分的分子结构进行表征,通过多元线性回归及最佳变量子集方法,建立了漆姑草中分离出的挥发油成分的定量结构-保留相关模型(QSRR)。该模型的相关系数(R)、标准偏差(S)分别为0.997、0.769,计算值与相应试验值较好吻合。经Jackknife的逐一剔除法检验,该模型具有良好的稳定性与预测能力,对于天然植物化学成分的分离、分析、结构表征及其药用价值的开发等具有理论指导意义。

The molecular connectivity index （^nXt^v ） and atom-type electrotopological state index （Ei） areused to characterize the structures of 28 volatile compounds from sagina japonica. A quantitative structure-re n V tention relationship（QSRR） between ^nXt^v ,Ei and gas chromatographic retention time （RT）of volatile components from sagina japonica is developed by using multiple linear regression and Leaps-and-Bounds regression. The correlation coefficient （R） and the standard deviation （S） of the model are 0. 997,0. 769 respectively. The calculated values are in good agreement with experimental data. The leave-one-out of Jackknifed test has been done, it is shown that the model are predictability and robustness. The method plays an important role in the theoretical guidance, such as separating, analysising and confirming the structure of chemical composition from the natural plant and exploiting their medicinal value.