项目名称: 新颖含三氟甲基异噁唑啉杂环先导化合物的设计、合成与构效关系研究
项目编号: No.21202151
项目类型: 青年科学基金项目
立项/批准年度: 2013
项目学科: 有机化学
项目作者: 朱冰春
作者单位: 浙江工业大学
项目金额: 25万元
中文摘要: 本项目以具有自主知识产权的含氟五元杂环新农药的创制研究为重点,从三氟甲基异噁唑啉杂环基本结构单元出发,运用亚活性结构拼接、生物电子等排和生物合理设计等手段,设计合成系列新颖三氟甲基异噁唑啉酰胺、酰腙、双酰肼、酯、酰氨基硫脲类化合物,以及进一步成环衍生得到的三氟甲基异噁唑啉联噁唑、联1,2,4-噁二唑、联1,3,4-噁二唑、联1,3,4-噻二唑、联1,3,4-三唑等联杂环类化合物,进行结构表征和生物活性测试;利用现代分子模型技术,系统研究其构效关系,建立构效关系模型,在此基础上结合计算机辅助分子设计技术,继续设计合成,以期筛选出拥有自主知识产权、结构新颖的含三氟甲基异噁唑啉类新农药或农药先导,为新农药创制提供理论和技术依据。
中文关键词: 三氟甲基异噁唑啉;苯并咪唑;先导化合物;合成;杀虫活性
英文摘要: This project focused on the research of new fluorine containing five-membered heterocyclic pesticides with independent intellectual property. Seting out from trifluoromethyl isoxazoline basic structure unit, we design and synthesize series of novel trifluoromethyl isoxazoline amides, hydrazones, diacylhydrazines, esters and acyl thiosemicarbazides, and further into the linked biheterocycles of trifluoromethyl isoxazoline joint oxazole, 1,2,4-oxadiazole, 1,3,4-oxadiazole, 1,3,4-thiodiazole and 1,3,4-triazole using active structure splicing, bioisosterism and biorational design means. By means of structural characterization and biological activity test, the structure-activity relationship should be studied using modern molecular modeling techniques, and then the structure-activity relationship models established. On the basis of the combination of computer aided molecular design technology, design and synthesis should be continued with a view to screening trifluoromethyl isoxazoline new pesticide or lead compounds with novel structure and independent intellectual property. This project can provides theory and technology basis for the discovery of new pesticides.
英文关键词: trifluoromethyl isoxazoline;benzimidazole;lead compounds;synthesis;insecticidal activity