201101-11醉鱼草研究.pdfVIP

中国科技论文在线 甘肃醉鱼草低极性成分气相色谱保留值的 QSRR研究 董钰明，王向红* （兰州大学药学院，兰州 730000 ） 摘要： 目的：通过定量结构-保留关系研究，利用化学结构所计算出来的理论参数预测甘肃 醉鱼草低极性成分气相色谱保留值。方法：应用半经验量子化学AM1 方法获得了这些化合 物的结构参数,再通过CODESSA 软件建立了其气相色谱保留值与结构相关性的模型。结果： 通过计算获得的三个参数是：Gravitation index (all bonds)、WPSA-2 Weighted PPSA (PPSA2 * TMSA/1000)[Quantum-Chemical PC] 、Moment of inertia A.用其所建立模型的相关系数为 0.9836, 留一法交互检验的相关系数为0.9811。结论：用CODESSA 软件所建立的定量结构- 保留关系模型可以较好预测甘肃醉鱼草低极性成分气相色谱保留值。 关键词： 定量结构-保留关系；甘肃醉鱼草；CODESS；气相色谱保留值 中图分类号：R917 Quantitative structure-retention relationship study of gas chromatographic retention indices for low polarity component of Buddleja Purdomii in Gansu DONG Yuming, WANG Xianghong (School of Pharmacy, Lanzhou University, Lanzhou 730000) Abstract: Objecive: Quantitative structure-retention relationship (QSRR) for low polarity component of buddleja purdomic between gas chromatographic retention indices and chemical structure can be predicted by using theoretical descriptors. Method: structural descriptors of these components were obtained by the semiempirical quantum method AM1. QSRR models for the gas chromatographic retention indices of 66 low polarity component of buddleja purdomic were established with CODESSA (Comprehensive Descriptors for Structural and Statistical Analysis) program. Results: The best results were obtained with a group of QSRR models with three structural descriptors of Gravitation index(all bonds) 、WPSA-2 Weighted PPSA (PPSA2 * TMSA/1000)[Quantum-Chemical PC], 、Moment of inertia A., with a correlation