雄甾烯酮^(13)CNMR谱化学位移的QSSR研究

QSSR Study of ^(13)CNMR Chemical Shifts of Androstenone

用原子电性距离矢量(atom ic electronegativity d istance vector,AEDV)和原子杂化状态指数(atom ic hybrid i-zation state index,AHSI)对13个雄甾烯酮化合物中247个碳原子进行了结构表征,并与其核磁共振碳谱(13CNMR)建立了多元线性定量构谱相关(QSSR)模型;运用逐步回归结合统计检测,对模型变量进行了筛选,建模计算值、留一法(leave-one-out,LOO)交互校验(cross-validation,CV)预测值和留分法(leave-molecu le-out,LMO)交互校验预测值的复相关系数(R)分别为0.989 6,0.989 1和0.989 4。结果表明:AEDV,AHSI与13CNMR谱化学位移显著相关。

NMR spectrum simulation of steroid compounds, i. e., quantitive structural spectrum relationships （QSSRs）, was systematically studied in this paper. Atomic electronegativity distance vector （AEDV） and atomic hybridization state index （AHSI） were employed for structural characterization of 247 carbon atoms of 13 androstenone molecules. A MLR model was built with variable screening by stepwise multiple regression （SMR）. A satisfactory result was obtained that correlation coefficient of the built model, leave-one-out （LOO） cross-validation （CV） and leave- molecule-out （LMO） cross-validation were 0. 989 6,0. 989 1 and 0. 989 4 ,respectively,indicating that AEDV and AHSI were obviously related with ^13 CNMR.