首页 | 本学科首页   官方微博 | 高级检索  
     


Synthesis,crystal structure and 3D-QSAR studies of antifungal (bis-)1,2,4-triazole Mannich bases containing furyl and substituted piperazine moieties
Authors:Yan Zhang  Yi-Zhou Zhan  Yi Ma  Xue-Wen Hua  Wei Wei  Xiao Zhang  Hai-Bin Song  Zheng-Ming Li  Bao-Lei Wang
Affiliation:State Key Laboratory of Elemento-Organic Chemistry, Collaborative Innovation Center of Chemical Science and Engineering(Tianjin), College of Chemistry, Nankai University, Tianjin 300071, China
Abstract:A series of novel title compounds 6a-6r and 7a-7c have been synthesized by Mannich reaction of the new triazole Schiff base intermidiates, substituted piperazine and formaldehyde under mild conditions in excellent yields. The crystal structure of compound 6i was determined to show a chair conformation of the piperazine ring and an (E)-configuration of the C/>N double bond. The bioassay results indicated that most of the newly synthesized compounds exhibited excellent <em>in vitro</em> inhibitory activities and broader spectrum against several plant fungi, and were more effective than the control Triadimefon. Several compounds also displayed favourable <em>in vivo</em> antifungal activities. The relationships between the compound structures and various biological activities were discussed. Furthermore, the CoMFA calculation based on the antifungal activity data of compounds <strong>6</strong> against <em>R. cerealis</em> was carried out to establish a 3D-QSAR model, which revealed that steric and electrostatic fields were two most important factors for contributing the bioactivity of the compounds. The present work will provide significant information for guiding optimization of such new structures to develop novel agrochemicals with higher antifungal activities.</td>
		  </tr> 
		  <tr>
		   <td align=
Keywords:Triazole  Furan-2-yl  Mannich base  Antifungal activity  Herbicidal activity  3D-QSAR
本文献已被 CNKI ScienceDirect 等数据库收录!
点击此处可从《中国化学快报》浏览原始摘要信息
点击此处可从《中国化学快报》下载全文
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号