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原子电性作用矢量和杂化状态指数用于酮类化合物核磁共振QSSR研究

Atomic Electronegativity Interaction Vector and Atomic Hybridization State Index for QSSR Research of ¹³CNMR of Ketones

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【Author】 ZHANG Qiao-xia~1,2,YANG Xiu-ming~1,ZHOU Peng~1,2,PENG Chuan-you~1,2,WANG Jiao-na~1,2,LI Zhi-liang~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)

【机构】重庆大学化学化工学院；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；

【摘要】从分子二维结构出发,采用反映分子局部化学微环境结构表述指数———原子电性相互作用矢量(AEIV)和原子杂化状态指数(AHSI)对201个酮分子中的1 373个碳原子的13CNMR谱建模模拟,取得了满意结果。所得定量结构波谱关系(QSSR)的多元线性回归模型复相关系数RMM及留一法交互检验相关系数RCV分别为0.966和0.965。进一步随机抽出5个化合物中共计196个13CNMR化学位移用于模型外部验证,预测结果复相关系数Rpred=0.965,上述结果表明所建模型有良好的稳定性和泛化能力。更多还原

【Abstract】 Starting from two dimensional structure of molecule,a quantitative structure-spectroscopy relationship(QSSR) method based on both novel atomic electronegativity interaction vector(AEIV) and atomic hybridization state index(AHSI) is developed for expression of local chemical microenvironment and atomic hybridization state.By using these ways,we successfully model ~13CNMR chemical shifts of 1 373 carbon atoms from 201 ketones.The correlation coefficient(R) value of QSSR model estimation based on multiple linear regression analysis is R_MM=0.966,the leave-one-out(LOO) cross-validation(CV) R_CV=0.965.Afterwards,this model is tested by ~13CNMR chemical shift of five ketones at random with the prediction correlation coefficients being 0.965.The results show that the novel vector AEIV is an excellent structural index with satisfactory estimation stability and favorable generalization.更多还原