苯砜基环烷酸酯类化合物的拓扑研究

The Molecular Topological Research on the HPLC Capacity Factors and Acute Toxicity of Alkyl(1-Phenylsulfonyl) Cycloalkane-carboxylates

根据核磁共振波谱原理和原子所处的化学环境,定义了原子i的特征值δi,并对它进行了修正,在分子拓扑理论基础上,根据修正后得到的原子结构参数βi和χi,由βi建构氢谱均分指数mH,由χi建构氢谱校正指数mHJ,利用多元回归方法构建了对苯砜基环烷酸酯类化合物的高效液相色谱容量因子(lgKw)和急性毒性(lgEC50、lgLC50)进行估算的定量结构-保留/活性相关关系,得到了多元回归方程,估算的平均误差分别为0.13,0.09和0.08,采用留一法对模型稳健性进行了检验,得到的预测模型对另外的苯砜基环烷酸酯类化合物分子的lgKw、lgEC50、lgLC50进行了预测,预测结果与实验值基本吻合.

Atomic characteristic value 61 based on the principle of Nuclear Magnetic Resonance spectrum and mirror chemical surroundings of atomic i in molecules was defined, then we corrected it. Based on analyzing the molecular topological theory, the novel atomic structure parameters βi and Xi were defined, the former setting up the hydrogen line average index mH and the latter setting up the hydrogen line rectify index ^mHJ. QSRR/QSAR for estimating lgKw, lgEC50 and lgLC50 of Alkyl （1-Phenylsulfonyl） cycloalkane-carboxylates were developed based on multipie regression,the regression equations were proposed,with mean deviation parting was 0. 13,0.09 and 0.08. A modified leave-one-out procedure test was performed to validate model robustness, predicted the lgKw, lgEC50 and lgLC50 of other some molecules by the regression equation, and the error analysis were discussed. The results show that the model developed can make a better agreement between predicted and observed values. It is concluded that the index bear excellent structure selectivity and relativity when the results from index were compared with that of other ones.