原子电性作用矢量用于吡喃糖化学位移计算

波谱学杂志 ›› 2006, Vol. 23 ›› Issue (1): 65-70.

原子电性作用矢量用于吡喃糖化学位移计算

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，重庆 400044

收稿日期:2005-04-30 修回日期:2005-10-28 出版日期:2006-03-05 发布日期:2006-03-05
基金资助:
霍英东基金(1998-7-6)，国家春晖计划教育部启动基金(1999-1-4/38)及重庆大学自主创新基金(2003-5-6+04-9-1)资助项目.

Calculation of ¹³C Chemical Shift for Pyranoses

1.College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China; 
2.Key Laboratory of Biomedical Engineering of Educational Ministry and Chongqing City, Chongqing 400044, China

Received:2005-04-30 Revised:2005-10-28 Online:2006-03-05 Published:2006-03-05

摘要/Abstract

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¹³C NMR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R_cum=0.969 6. 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Q_cum=0.968 7.

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

Abstract:

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 R_cum 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 Q_cum was found to be 0.968 6.

Key words: ¹³C chemical shift, pyranoses, atomic elementary electronegativity interaction vector, multiple linear regression

中图分类号:

O641.12

田菲菲, 李志良, 张巧霞, 覃仁辉, 周原, 周鹏. 原子电性作用矢量用于吡喃糖化学位移计算[J]. 波谱学杂志, 2006, 23(1): 65-70.

TIAN Fei-Fei, LI Zhi-Liang, ZHANG Qiao-Xia, QIN Ren-Hui, ZHOU Yuan, ZHOU Peng. Calculation of ¹³C Chemical Shift for Pyranoses[J]. Chinese Journal of Magnetic Resonance, 2006, 23(1): 65-70.

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