Synthesis,Crystal Structure,Fungicidal Activities and Molecular Docking of Acyl Urea Derivatives Containing 2-Chloronicotine Motif

作     者：孙国香 汪乔 闵莉静 韩亮 刘幸海 SUN Guo-Xiang;WANG Qiao;MIN Li-Jing;HAN Liang;LIU Xing-Hai

作者机构：School of Chemistry and Chemical EngineeringYancheng Institute of TechnologyJiangsu 224051China College of Chemical EngineeringZhejiang University of TechnologyHuzhou 313000China College of Life ScienceKey Laboratory of Vector Biology and Pathogen Control of Zhejiang ProvinceHuzhou UniversityHangzhou 310014China 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2022年第41卷第2期

页      面：114-122,I0010页

核心收录：

学科分类：07[理学] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：funded by Zhejiang Provincial Natural Science Foundation of China (No. LY19C140002, LY19B020009) the chemical company for research (KYY-HX-20210140 and KYY-HX-20190720)。 

主　　题：acyl urea compounds crystal structure synthesis antifungal activity docking 

摘      要：Eighteen new acyl urea derivatives containing 2-chloronicotine moiety were synthesized using2-chloronicotinic acid as starting material via 4 steps conveniently.These 2-chloronicotine acyl urea structures were confirmed by ^(1)H NMR,^(13)C NMR and HRMS.Compound 4r was further confirmed by X-ray diffraction.It crystallizes in the orthorhombic system,space group Pbca with a=7.2960(3),b=14.8546(6),c=25.2840(11)?,V=2740.3(2)?^(3),Z=8,the final R=0.0442 and w R=0.1033 for 4028 observed reflections with I2σ(I).The antifungal activity results demonstrate that some of these compounds possessed good activity against B.cinerea,G.zeae,P.piricola,and P.Capsici at 50 ppm.Further molecular docking results indicated that the key group is urea bridge and pyridine ring.