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应用化学模式识别方法研究磺酰脲类除草剂杂环结构与活性关系的分类问题 .当以杂环上负电原子的净电荷组成模式空间时 ,可成功地将所研究磺酰脲类化合物按杂环分别为嘧啶环或三嗪环进行分类 ,主成分分析结果 ( Principal Component Analysis,PCA)令人满意 ,并初步探讨了杂环结构对活性产生影响的原因 .
The chemical structure recognition method was used to study the classification of the heterocyclic structure and activity of sulfonylurea herbicides.When the net charge of the negatively charged atoms on the heterocyclic ring is used as the mode space, the sulfonylurea compounds The rings were classified as pyrimidine ring or triazine ring respectively. The results of principal component analysis (PCA) were satisfactory. The reasons for the influence of heterocyclic structure on the activity were also discussed.