甾族化合物~(13)CNMR谱化学位移定量构谱关系的研究

利用原子电性距离矢量(Atomic Electro-negativity Distance Vector,AEDV)和原子杂化状态指数(Atomic Hybridization State Index,AHSI)对203个甾族化合物中4434个碳原子进行结构表征并与其核磁共振碳谱(13CNMR)建立多元线性定量结构波谱相关(QSSR)模型,同时运用逐步回归结合统计检测对模型变量进行筛选,最后采用内部及外部双重验证的办法对所得模型稳定性能进行深入分析和检验,建模计算值、留一法(leave-one-out,LOO)交互校验(cross-validation,CV)预测值和外部样本预测值的复相关系数(R)分别为0.9574、0.9571和0.9537.其结果表明,AEDV,AHSI与13CNMR谱化学位移显著相关.

QSSR study on ~(13)CNMR chemical shifts of steroid

NMR spectrum simulation of steroid compounds,i.e.,quantitative structural spectrum relationship(QSSR),was systematically studied in this paper.Atomic electro-negativity distance vector(AEDV) and atomic hybridization state index(AHSI) were employed for structural characterization of 4434 carbon atoms of 203 steroid compounds.A multiple linear regression(MLR) model was built with variable screening by stepwise multiple regression(SMR) and examined by both internal and external validation on its stability.The correlation coefficient of established model,leave-one-out(LOO) cross-validation(CV),prediction values versus experimental ones of external samples were 0.9574,0.9571 and 0.9537,respectively,indicating AEDV and AHSI were obviously related with 13CNMR.