摘要
为了探寻有效的新型抗植物病原菌活性分子,通过多步反应设计并合成了一系列20个新型含偕二甲基环丙烷的1,3,4-噻二唑-硫脲化合物8a~8t,采用FT-IR、^(1)H NMR、^(13)C NMR、ESI-MS和元素分析等技术对所有目标化合物的结构进行了表征,并初步测定了目标化合物对8种植物病原菌的抑菌活性。研究结果表明:在质量浓度50 mg/L下,化合物8l(R=m-BrC_(6)H_(4))对苹果轮纹菌的抑制率为79.5%,优于阳性对照百菌清。为了设计更有效的抗苹果轮纹菌化合物,采用比较分子力场分析方法(CoMFA)对目标化合物的抗苹果轮纹病菌活性进行了初步的三维定量构效关系(3DQSAR)分析,建立了合理有效的3D-QSAR模型(r^(2)=0.991,q2=0.514)。
A series of novel 1,3,4-thiadiazole-thiourea compounds containing gem-dimethylcyclopropane ring 8a-8t were designed and synthesized by multi-step reactions in search of novel antifungal molecules.Structures of all target compounds were characterized by FT-IR,^(1)H NMR,^(13)C NMR,ESI-MS and elemental analysis.The antifungal activities of the target compounds were preliminarily evaluated.The bioassay results revealed that,at 50 mg/L,the inhibitory rate of compound 8l(R=m-BrC_(6)H_(4))against P.piricola was 79.5%,which was better than that of the positive control chlorothalonil.In order to design more effective antifungal compounds against P.piricola,analysis of the three-dimensional quantitative structure-activity relationship(3D-QSAR)was performed using the comparative molecular field analysis(CoMFA)method.The reasonable and effective 3D-QSAR model(r^(2)=0.991,q2=0.514)was established.
作者
邹壬萱
段文贵
林桂汕
李宝谕
崔玉成
ZOU Renxuan;DUAN Wengui;LIN Guishan;LI Baoyu;CUI Yucheng(School of Chemistry and Chemical Engineering,Guangxi University,Nanning 530004,China)
出处
《林产化学与工业》
CAS
CSCD
北大核心
2022年第5期45-55,共11页
Chemistry and Industry of Forest Products
基金
国家自然科学基金资助项目(31870556)。
