大叶钩藤钩茎挥发性化学成分结构参数与色谱保留时间的关系  

Relationship between structure of volatile constituents in the stalk of Uncaria macrophylla and chromatography retention time

作　　者：韩宁娟[1] 方欢乐[1] 刘建利[2] HAN Ningjuan;FANG Huanle;LIU Jianli(School of Medicine,Xi’an Peihua University,Shaanxi Province,Xi’an710125,China;School of Life Sciences,Northwest University,Shaanxi Province,Xi’an710069,China)

机构地区：[1]西安培华学院医学院,陕西西安710125 [2]西北大学生命科学院,陕西西安710069

出　　处：《中国医药导报》2020年第34期34-38,共5页China Medical Herald

基　　金：陕西省教育厅项目(19JK0633)。

摘　　要：目的建立大叶钩藤钩茎中58个化合物结构与色谱保留时间的关系模型。方法对大叶钩藤钩茎中的58个化合物进行结构表征,采用多元线性回归和偏最小二乘回归方法与其色谱保留时间建立化合物结构--色谱保留时间的关系模型,用“留一法”交互检验对模型进行评价。结果所建立的两种模型的相关系数分别为0.949和0.945;“留一法”交互检验相关系数为0.886和0.867。结论所用分子结构描述符能够很好地对化合物结构进行表征,所建的两种模型具有良好的预测能力和稳定性,能够比较准确地预测大叶钩藤钩茎中58个化合物的色谱保留时间,对中草药中有机化合物的定量结构-色谱保留关系研究有一定的参考价值。Objective To establish the relationship model between the structure of 58 compounds in the stalk Uncaria macrophylla and chromatographic retention time.Methods The structure of 58 compounds in the stalk of Uncaria macrophylla was parameterized.The multiple linear regression and partial least squares methods were employed to build the relationship model between the structure and retention time.The“leave one out”cross validation correlation coefficient was used to evaluate the model.Results Correlation coefficients for the two modelsare were 0.949 and 0.945;the“leave one out”cross validation correlation coefficient were 0.886 and 0.867 respectively.Conclusion The molecular descriptors can properly show structural features of these compounds.Moreover,these models display good predictive ability and robustness,which can accurately predict the chromatographic retention time of 58 compounds in Uncaria macrophylla.This study provides certain reference value for quantitative structure-chromatographic retention relationship study of organic compounds in Chinese herbal medicine.

关 键 词：大叶钩藤 挥发性成分 结构描述符 结构与保留时间 

分 类 号：R284.1[医药卫生—中药学]