原子电性作用矢量用于吡喃糖化学位移计算  

Calculation of ^(13)C Chemical Shift for Pyranoses

作　　者：田菲菲[1] 李志良[1] 张巧霞[1] 覃仁辉[1] 周原[2] 周鹏[1] 

机构地区：[1]重庆大学化学化工学院,重庆400044 [2]重庆大学生物医学工程教育部与重庆市重点实验室

出　　处：《波谱学杂志》2006年第1期65-70,共6页Chinese Journal of Magnetic Resonance

基　　金：霍英东基金(199876);国家春晖计划教育部启动基金(199914/38);重庆大学自主创新基金(200356+0491)资助项目.

摘　　要：从分子二维拓扑结构出发,借助原子电性作用矢量(AEIV)描述原子所处分子微观化学环境,对54种吡喃单糖中共338个等价共振碳原子进行表征并以此建立起用于模拟单糖分子13CNMR化学位移三参数多元线性回归方程,所得模型复相关系数为Rcum=0.9696.为检验该模型对外部样本集预测能力,采用留一法(LOO)作交互校验(CV)检测,其复相关系数为Qcum=0.9687.In this study, 338 equivalence resonance carbon atoms in 54 pyranoses were characterized by the two dimensional topological structure of the molecules and the atomic elementary electronegativity interaction vector （AEIV）. Three-parameter multiple linear regression was used to simulate ^13C chemical shifts of these atoms. Correlation coefficient Rcum of the model was 0. 969 6. Leave-one-out cross-validation was used to verify the predictive abilities of this model, and the correlation coefficient Qcum was found to be 0. 968 6.

关 键 词：^13C核磁共振化学位移 吡喃糖 寡聚糖 原子电性作用矢量 多元线性回归 

分 类 号：O641.12[理学—物理化学]