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原子电性作用矢量用于吡喃糖化学位移计算

Calculation of ¹³C Chemical Shift for Pyranoses

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【Author】 TIAN Fei-fei 1,2, LI Zhi-liang 1,2*, ZHANG Qiao-xia 1,2, QIN Ren-hui 1,2, ZHOU Yuan 2,3, ZHOU Peng 1,2* (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; 3.College of Bioengineering, Chongqing University, Chongqing 400044, China)

【机构】重庆大学化学化工学院；重庆大学生物医学工程教育部与重庆市重点实验室；重庆大学化学化工学院重庆400044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；重庆400044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重庆大学生物工程学院；

【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.更多还原

【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.更多还原