碱基和核苷及其衍生物的^(13)C核磁共振波谱模拟  

Simulation of ^(13)C Nuclear Magnetic ResonanceSpectra for Derivatives of Bases and Nucleotides

作　　者：梁桂兆[1,2,3] 梅虎[1,3] 周原[1,2,3] 周鹏[2] 李志良[1,2] 

机构地区：[1]重庆大学生物力学与组织工程教育部重点实验室,重庆400044 [2]重庆大学化学化工学院 [3]重庆大学生物工程学院

出　　处：《分析化学》2006年第3期329-332,共4页Chinese Journal of Analytical Chemistry

基　　金：重庆市应用基础项目(No.01-3-6);国家春晖计划教育部启动基金(No.1999-1-3/8);重庆大学研究生创新实践基金(No.03-5-6+04-9-9)资助课题

摘　　要：应用原子电性作用矢量(VAEI)和原子杂化状态指数(AHSI)及γ效应校正表征碱基和核苷及其衍生物81种分子,以多元线性回归建立13C核磁共振定量结构波谱关系模型,得复相关系数r为0.970。经留一法和留组(分子)法交互检验表明,模型具有较好内部预测能力,r分别为0.969和0.969。将该模型用于三类嘧啶和嘌呤衍生物13C核磁共振波谱模拟,得r分别为0.969、0.921和0.884,所建模型外部预测能力较强。Quantitative structure spectroscopy relationship （QSSR） model of ^13C nuclear magnetic resonance （NMR） in 630 carbon atoms of 81 derivatives of bases and n-cleotides has been developed using atomic electronegativity interaction vector （VAEI） and atomic heterocyclic state index （AHSI） combined with γ calibration. The prediction correlation coefficient （r） value of QSSR model based on multiple linear regression analysis is 0. 970. Stability and prediction capacity of QSSR model have been tested by Leave-one-out and leavegroup（ molecular）-out cross-validation methodology. The correlation coefficients r obtained were 0. 969 and . 969, respectively. Excellent predicted results were obtained by successfully predicting correlation between chemical shifts and structural parameters for three series of derivatives of bases and nucleotides, the correlation coefficients were 0. 969, 0. 921 and 0. 884, separately, which shows the predictive power of the proposed models is quite effective.

关 键 词：原子电性作用矢量 原子杂化状态指数 γ效应校正 核磁共振碳谱 定量结构波谱关系 

分 类 号：O6213[理学—有机化学]