原子电性作用矢量用于氨基酸化学位移计算  

Calculation of ^(13)C Chemical Shifts of Amino Acids Using Atomic Electronegativity Interaction Vector

作　　者：梅虎[1] 周鹏[1] 覃仁辉[1] 周原[2] 梁桂兆[2] 曾晖[1] 田菲菲[1] 李志良[1] 

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

出　　处：《波谱学杂志》2005年第2期163-172,共10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);重庆大学创新基金(200356)资助项目

摘　　要：提出了用于表征分子内部化学微环境的结构描述子:原子电性作用矢量(AEIV),并将其应用于20个天然氨基酸103个13C原子核磁共振化学位移CS建模:δ=-190.514+7.352×ν1+63.998×ν2+49.252×ν3+39.678×ν4,取得优良效果.模型值、留一法(LOO)和留分法(LMO)交互校验的复相关系数分别为RMM=0.9660,RLOO=0.9577和RLMO=0.9577.A novel method based on atomic electronegativity interaction vector (AEIV) was developed to describe chemical environment and atomic state in amino acids, and to predict {}+{13}C chemical shifts. One hundred and three {}+{13}C chemical shifts for twenty natural amino acids were calculated by the method. The precision of calculation is cross-validated using the chemical shifts calculated by established methods, including molecular modeling, the leave-one-out (LOO) method and the leave-molecule-out (LMO) method. The correlation coefficients (R) obtained are R-{MM}=0.966, R-{LOO}=0.958 and R-{LOO}={0.950,} respectively. The model developed was also applied to predict fifteen {}+{13}C NMR chemical shifts for two newly discovered natural amino acids.

关 键 词：化学位移计算 原子 矢量 电性 天然氨基酸 复相关系数 核磁共振 ^13C 描述子 微环境 互校验 留一法 分子 分法 

分 类 号：O621.12[理学—有机化学] O562.1[理学—化学]