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为了发现更卓越的复合物III抑制剂，采用多级递进式筛选法，从Specs数据库中筛选出14个化合物，采用菌丝生长速率法进行了离体抑菌活性测定。结果表明：14个化合物在50 μg/mL下对油菜菌核病菌、立枯丝核菌、番茄晚疫病菌、棉花枯萎病菌和番茄灰霉病菌均有一定的抑制效果，其中化合物9对5种病原菌的EC50值分别为8.42、74.89、80.64、96.17和32.94 μg/mL，总体活性优于嘧菌酯。为了揭示其内在作用机制，采用分子对接和分子动力学模拟进行了研究，结果发现：化合物9和嘧菌酯在活性位点有相似的结合构象，并均与氨基酸残基Glu (C271) 生成了氢键。化合物9的发现对新型复合物III抑制剂的开发提供了重要的理论基础和实验依据。“,”In order to discover better inhibitors of the complex III, 14 compounds were selected from the Specs database by the gradual filtering method and their antifungal activities in vitro were evaluated. The results showed that, at the concentration of 50 μg/mL, all of the 14 compounds exhibited the fungicidal activities against 5 phytopathogenic fungi, in cluding Sclerotinia sclerotiorum, Rhizoctonia solani, Phytophthora infestans, Fusarium oxysporum f. sp. vasinfectum and Botrytis cinerea. Among those 14 compounds, compound 9 against better activity than the commonly used fungicide azoxystrobin, and the EC50 value of the compound 9 against the aforementioned phytopathogenic fungi were 8.42, 74.89, 80.64, 96.17 and 32.94 μg/mL, respectively. To further investigate the molecular mechanism of compound 9, the molecular docking and molecular dynamics simulation were conducted. The result showed the compound 9 and azoxystrobin had similar binding conformation and both of them formed a hydrogen bond with Glu(C271) in the active site. This study on compound 9 provides more insight into the molecular mechanism of the complex III inhibition and sets the foundation for future researches.