原子电性作用矢量和杂化状态指数用于雄甾烯酮^(13)C NMR谱模拟  

Atomic electronegativity enteraction eector and etomic eybridization state index for ^(13)C NMR chemical shifts simulation of androstenone

作　　者：刘成琪[1] 张生万[1] 仝建波[1] 

机构地区：[1]山西大学化学化工学院

出　　处：《化学工程师》2007年第4期24-27,30,共5页Chemical Engineer

摘　　要：本文利用原子电性作用矢量(AEIV)和原子杂化状态指数(AHSI)对13个雄甾烯酮中247个碳原子进行结构参数化表征并与其核磁共振碳谱(13C NMR)建立定量构谱相关(QSSR)模型,运用逐步回归结合统计检测对模型变量进行筛选,最后采用留一法交互校验、残差分布、Cook距离对所建模型稳定性能进行深入分析和检验,建模的计算值、留一法交互校验预测值的复相关系数(R)分别为0.9913和0.9909。进一步挑出58个化学环境差异较大样本为训练集,剩余189个样本为测试集,建模估计值、留一法(LOO)交互校验(CV)和外部样本预测复相关系数分别为Rcum=0.9891、RCV=0.9872和Qext=0.9917。Atomic electronegativity interaction vector （AEIV） and atomic hybridization state index （AHSI） were employed here for QSSR model establishment of ^13C NMR chemical shifts of carbon atoms in androstenones bystepwise multiple regression （SMR） and statistics. Leave one out （LOO） cross validation （CV）, residual distribution and Cook＇s distance were used to validated stability of model. A satisfactory result was obtained with the correlation coefficients of built model and leave one out （LOO） cross validation （CV） were 0.9913 and 0.9909. In addition, 58 samples with different chemical environment were chosen as training set, the remained 189 were test set samples, the correlation coefficient of established model, leave one out （LOO） cross validation （CV）, predicted values versus experimental ones of external samples were 0. 9891, 0. 9872 and 0. 9917, respectively, indicating that AEIV and AHSI were obviously related with ^13C NMR.

关 键 词：定量结构波谱关系 雄甾烯酮 ^13C NMR 原子电性作用矢量 原子杂化状态指数 

分 类 号：O641[理学—物理化学]