QSRR研究用于玫瑰花挥发性化学成分色谱保留值的预测  

Predicting chromatographic retention values of volatile chemical compounds from the flower of Rose rugosa with QSSR method

作　　者：陈艳[1] 李靖[1] 

机构地区：[1]徐州工程学院化学化工学院,江苏徐州221111

出　　处：《时珍国医国药》2013年第11期2573-2576,共4页Lishizhen Medicine and Materia Medica Research

基　　金：国家自然科学基金(No.21272095)

摘　　要：目的研究玫瑰花挥发性化学成分的分子结构和其色谱保留值之间的定量构效关系。方法基于化学拓扑理论,计算40种玫瑰精数见不鲜中挥发性化合物的三类拓扑指数,Kier价分子连接性指(mXpv)、分子形状指数(K m)和分子电性距离矢量(m j)。通边最佳子集回归,建立标题化合物定量结构-色谱保留时间相关(QSRR)模型,得到最佳四元回归方程为:t R=3.2060Xpv-1.0822Xpv-0.62k4-0.828m1-3.799。结果所建模型具有较高的相关系数。结论通过Jackknife法和交互检验证明该模型具有总体稳健性和良好的预测能力,该法应用于玫瑰精油挥发性组分性质的研究取得了满意的结果。Objective To study the quantitative -retention relationship（QSRR） of volatile chemical compounds from the flower of rosa Rugosa. Methods Based on the chemical topological theory ,Kier＇s molecular valence connectivity index（mXpV） ,molecular shape indes（ km ） and molecular electronegativity distance vector（ mj ） of 40 volatile compounds from the flower of Rosa rugosa were calculated in this paper. The quantitative structure -retention relationships （QSRR）between the retetion time （tR ）of 40 compounds and mXpV ,km, mj were deduced by Leaps- and -Bouds regression. A satisfactory model was expressed as：tR=3.206^0Xp^v-1.082^2Xp^2-0.62k4-0.828m1-3.799. Results The model had higher correlation coefficient. Conclusion The model possesses better predictability and robustness tested by Jackknifed method and Cross - validation procedure. The regression results show that the satitisfactory result is achieved with the method.

关 键 词：玫瑰花精油 挥发性成分 拓扑指数 色谱保留时间 构效关系 

分 类 号：R284.1[医药卫生—中药学]