嘌呤类化合物^(13)C与^(15)N NMR化学位移的定量构谱相关研究

Quantitative Structure-Spectrum Relationship Study on ^(13)C and ^(15)N Nuclear Magnetive Resonance Chemical Shift of Purine Derivatives

利用原子电性作用矢量(AEIV)和原子杂化状态指数(AHSI)对嘌呤类化合物中的N原子与C原子进行结构表征并与其核磁共振碳谱(13C NMR与15N NMR)建立了优良的定量构谱相关(QSSR)模型,并用留一法(Leave-One-Out,LOO)交互校验(Cross-Validation,CV),对构建的模型进行了预测。其中12个嘌呤类化合物的60个C原子建模的计算值、留一法交互校验预测值的复相关系数(R)分别为0.961,0.970;12个嘌呤类化合物48个N原子建模的计算值、留一法交互校验预测值的R分别为0.987,0.989。说明AEIV与AHSI描述子具有普适性,对不同的原子均能进行有效的相关预测。

Atomic electronegativity interaction vector （AEIV） and atomic heterocyclic state index （AHSI） were employed for quantitative structure-spectrum relationship model establishment of ^13C and ^15N nuclear magnetive resonance （NMR） chemical shift of purine compounds. It is satisfied that the correlation coefficients of the 13C NMR model, Leave-One-Out （LOO） Cross-Validation （CV） were 0. 961 and 0. 942, respectively. The correlation coefficients of the ^15N NMR model, Leave-One-Out （LOO） Cross-Validation （CV） were 0. 987 and 0. 983 respectively. It is proved that AEIV and AHSI descriptors can be broadly applied.