Atomic electronegativity enteraction eector and etomic eybridization state index for ~(13)C NMR chemical shifts simulation of androstenone;
原子电性作用矢量和杂化状态指数用于雄甾烯酮~(13)C NMR谱模拟
Atomic electronegativity distance vector(AEDV) and atomic hybridization state index(AHSI) were employed for structural characterization of 247 carbon atoms of 13 androstenone molecules.
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。
A novel atomic electronegative distance vector (AEDV) is developed to express the chemical environment of various chemically equivalent carbon atoms in androsterones.
提出以5元素构建原子电性距离矢量,描述雄甾酮化合物中不同等价碳原子的化学环境。
Three demensional quantitativestructure-activity relationships of 7α-substitutedandrostenedione as aromatase inhibitors;
芳构酶抑制剂7α-取代雄甾二酮三维定量构效关系的研究