胺类化合物的离子性指数与核磁共振碳谱(^(13)C NMR)化学位移的研究

Relationship between ionicity index and the ^(13)C NMR chemical shifts for aliphatic amine compounds

利用离子性指数(INI)、立体效应参数(8)对39个脂肪胺化合物中143个碳原子进行了结构表征并与其^(13)C NMR谱建立了定量构谱相关(QSSR)模型,获得令人满意的结果。建模计算值、留一法(Leave-One-Out,LOO)交互校验(Cross-Valida- tion,CV)预测值和留分法(Leave-Molecule-Out,LMO)交互校验预测值的复相关系数(R)分别为0．9833,0．9818和0．9833。

The paper charactered 143 carbon atoms in 39 kinds of aliphatic amines by the means of ionicity index （INI） and stereoscopic effect parameters （ε）, and studied the relationship between these parameters and 13C NMR chemical shifts of aliphatic amines, quantitative structure-spectrum relationship （QSSR） model was built by MLR, with good regression results （ i. e. , RMLR = 0. 9833 ）. The estimation stability and generalization ability of the model was tested by cross validation （cv）of Leave-one-out （LOO）and Leavemolecule-out （LMO） procedure with good regression results respectively （ R Loo = 0.9818, RLMO = 0. 9833 ）.