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

• 作者: SUN Guo-Xiang WANG Qiao MIN Li-Jing HAN Liang LIU Xing-Hai
• 来源期刊: 结构化学
• 年，卷（期）: 2022,（2）
• 所属期刊栏目: medicinal structural chemistry
• 页码范围: 114-122
• 页数: 9页
• 语种: 英文
• DOI: 10.14102/j.cnki.0254-5861.2011-3249

摘要

Eighteen new acyl urea derivatives containing 2-chloronicotine moiety were synthesized using 2-chloronicotinic acid as starting material via 4 steps conveniently.These 2-chloronicotine acyl urea structures were confirmed by 1H NMR,13C 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) (A),V=2740.3(2) (A)3,Z=8,the final R =0.0442 and wR =0.1033 for 4028 observed reflections with Ⅰ＞ 2σ(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.