黄酮化合物色谱保留时间与其三维结构的关系研究

利用比较分子相似性指数分析（CoMSIA）方法，结合黄酮类化合物含有较多羟基、易形成较强分子内氢键的特点，建立了黄酮类化合物色谱保留时间与其三维结构的关系模型，以探讨黄酮类化合物色谱保留时间预测的新方法。模型交叉验证相关系数q2值为0．705，非交叉验证相关系数r2为0．981，表明模型具有较好的预测能力。该研究结果对进一步开展黄酮类化合物液相色谱保留参数与三维结构关系的研究提供了思路和方法。

Relationship Between 3D Quantitative Structure and Retention Parameters of Chromatography of Flavonoid

The retention time of liquid chromatography is one of the parameters which are important to study compound properties.The reversed phase HPLC retention time is able to represent the oil-water partition coefficient of a compound which is a significant guidance to predict the activity of the compound.The CoMSIA(Comparative Similarity Indices Analysis) method is applied to study the three-dimensional quantitative structure-retention relationship(QSRR) between the retention time of flavones on a reverse chromatographic column and the molecular characters of them.Most flavones have a characteristic component: hydroxyl,which is easy to form relatively strong intramolecular hydrogen bond that weakens the molecule polarity.So the electrostatic field energy,steric field energy of the compounds and also the field energy of hydrogen bond donor and acceptor have been taken account of in the CoMSIA molecule field computation.Then Partial Least Square(PLS) method is exploited to analyze the relationship between the fields and retention time,and finally a CoMSIA model is built.The cross-validated correlation coefficient q2 of the model is 0.705 and the non cross-validated correlation coefficient r2 is 0.981,so the predictive ability of the model is considerable.The results of this paper can be applied to direct the further study of the relationship between three-dimensional structure and retention time of liquid chromatography.