苯并异噻唑啉酮类衍生物合成、抑藻活性及构效关系研究

Syntheses and QSAR Study on Anti-Algae Activities of Benzisothiazolin-3-one Derivatives

以1,2-苯并异噻唑啉-3-酮和脂肪醇为原料合成8个苯并异噻唑啉酮类衍生物。抑藻活性实验表明,当合成化合物2a^2h的浓度为2.0mg/L时,对亚心形扁藻、蛋白核小球藻和球等鞭金藻表现出良好的生长抑制活性。采用Chemoffice 2010软件构建化合物分子模型,用半经验计算方法 AM1对分子几何构型进行全优化,计算得到量子化学参数和物理化学参数。构效关系研究表明合成化合物的抑藻活性与疏水性参数Log P相关,并建立了关系模型。

Eight benzisothiazolin-3-one derivatives were synthesized through reaction of alkyl alcohol with 1,2-benzisothiazol-2（ 3 H）-one. The bioassay results showed that all compounds（ 2 a ~ 2 h,2 mg/L） possess good antialgae activities. The molecular models were constructed by software Chemoffice 2010,and the geometric configuration was optimized by employing semiempirical quantum chemical method（ AM1）. In this way,quantum chemistry and physical chemistry parameters was calculated. The primary study of quantitative structure activity relationship showed the anti-algae activities is related to LogP,and the relation model was established.