摘要
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.
出处
《分析化学》
SCIE
EI
CAS
CSCD
北大核心
2007年第10期1459-1463,共5页
Chinese Journal of Analytical Chemistry
基金
化学生物传感与计量学国家重点实验室基金(No.2005012)
国家"春晖计划"教育部启动基金(No.99-4-4+37)
霍英东基金资助(No.98-7-6)
重庆直辖市应用基础基金(No.01-3-6)
重大自主创新科技攻关项目资助项目(No.03-5-6+04-10-10)
关键词
嘌呤
原子电性作用矢量
原子杂化状态指数
γ效应校正
核磁共振波谱
定量构谱关系
Purine, atomic eleetronegativity interaction vector, atomic heterocyclic state index, γ calibration,^13C nuclear magnetive resonance spectroscopy, ^15N nuclear magnetive resonance spectroscopy, quantitative structure spectrum relationship