AEIV结合AHSI用于饱和脂肪酮类物质的13C NMR谱模拟

应用一种反映分子局部微环境描述子--原子电性相互作用矢量（vector of atomic electronegative interaction，AEIV）和原子杂化状态指数（Atomic Hybridation State Index， AHSI）对饱和脂肪酮类化合物的55种分子中的153个¹³C NMR谱建模模拟，应用多元线性回归方法得到定量结构波谱关系(QSSR)模型的复相关系数R_MM=0.997， 标准偏差为SD_MM=7.155. 采用留一法交互检验的结果是R_CV=0.993，SD_CV=10.195. 并随机抽出三部分分子进行检验，得到的相关系数分别是R_MM1=0.996，R_MM2=0.996，R_MM3=0.999. 研究结果表明使用AEIV和AHSI所建模型预测能力是相当稳定的.

Estimation and Prediction of 13C Chemical Shifts of Saturated Ketones: A Quantitative Structure-Spectrum Relationship Study

A multiple linear regression model for calculating ~(13)C chemical shifts in saturated ketones from the structural indices namely the atomic electronegative interaction(AEIV) vector and the atomic hybridation state index(HSI) was established using the ~(13)C chemical shifts of 153 carbon atoms in 55 saturated alphatic ketones as the training set.The estimation correlation coefficient(R) and the standard deviation(SD) of molecular modeling(MM) were R_(MM)=0.997 and SD_(MM)=7.155,respectively. Leave-one-out(LOO) cross-validation(CV) was used to measure the prediction capability of the model,resulting in a correlation coefficient(R_(CV)) of 0.993 and a standard deviation(SD_(CV)) of 10.195.Furthermore,the validity of this method was tested using the ~(13)C chemical shifts of three sets of saturated ketones selected randomly as the test sets,resulting in correlation coefficients of 0.996,0.996 and 0.999,respectively.The results show that the model based on AEIV and HSI can be used to predict ~(13)C chemical shifts in saturated ketones satisfactorily and with sufficient stability.