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原子电性作用矢量用于吡喃糖化学位移计算
引用本文: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.
作者姓名:田菲菲  李志良  张巧霞  覃仁辉  周原  周鹏
作者单位: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
基金项目: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Rcum=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Qcum=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  
文章编号:1000-4556(2006)01-0065-06
收稿时间:2005-04-30
修稿时间:2005-04-302005-10-28

Calculation of 13C Chemical Shift for Pyranoses
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.
Authors:TIAN Fei-fei  LI Zhi-liang  ZHANG Qiao-xia  QIN Ren-hui  ZHOU Yuan  ZHOU Peng
Institution: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
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.
Keywords:13C-chemical shift  pyranoses  atomic elementary electronegativity interaction vector  multiple linear regression
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