| 冯文,王向辉,宋煌旺,孙振范,吴禄勇,史载锋,陈光英,林强.化学通报,2017,80(12):1133-1136,1147. |
| 苯并异噻唑啉酮类衍生物合成、抑藻活性及构效关系研究 |
| Synthesis and QSAR studies on anti-algae activities of benzisothiazolin-3-one derivatives |
| 投稿时间：2017-05-08 修订日期：2017-06-07 |
| DOI： |
| 中文关键词: 1,2-苯并异噻唑啉酮 抑藻活性 构效关系 疏水性参数 |
| 英文关键词:1,2-benzisothiazol-2(3H)-one Anti-algae activity Quantitative Structure Activity Relationship LogP |
| 基金项目:海南省重点研发计划项目-现代农业(ZDYF20160954); 海南自然科学基金面上项目(20162025);教育厅高等学校研究项目(HNKY2014-39)；教育部创新团队项目（IRT-16R19) |
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| 中文摘要: |
| 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)浓度为2.0mg/L时,对心形扁藻、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,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LogP相关并建立关系模型。 |
| 英文摘要: |
| Eight benzisothiazolin-3-one derivatives were synthesized through reaction of alkyl al-
cohol with 1，2-benzisothiazol-2(3H)-one. The bioassay results showed that all compounds (2a-2h, 2mg/L) possessed good anti-algae activities. All compounds molecular model 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. |
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