期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 1265, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.molstruc.2022.133405
关键词
Pyrazole-4-carboxylic oxime ester compounds; Crystal structure; Synthesis; Antifungal activity; Docking
资金
- Zhejiang Provincial Natural Science Foundation of China [LY19C140002, LY19B020009]
- Opening Foundation of the Key Laboratory of Green Pesticide and Agricultural Bioengineering, Ministry of Education, Guizhou University [2018GDGP0104]
- chemical company for research [KYY-HX-20210140, KYY-HX-20190720]
Fifteen new pyrazole-4-carboxylic oxime ester derivatives were synthesized conveniently from benzaldehyde oxime and 3-(trifluoromethyl)-1-methyl-1H-pyrazole-4-carbonyl chloride. The structures of these pyrazole-4-carboxylic oxime esters were confirmed by various analytical techniques. Some of these compounds exhibited good fungicidal activity against several fungi at 50 ppm. Furthermore, the structure-activity relationship was investigated through molecular docking simulation.
Fifteen new pyrazole-4-carboxylic oxime ester derivatives were synthesized from benzaldehyde oxime and 3-(trifluoromethyl)-1-methyl-1H-pyrazole-4-carbonyl chloride conveniently. These pyrazole-4carboxylic oxime ester structures were confirmed by( 1)H NMR and HRMS. The compound 5f was further confirmed by X-ray diffraction. They crystallized in the monoclinic system, space group C2/c, Z = 8. The fungicidal activity results indicated that some of these compounds possessed good activity against S. sclerotiorum, B. cinerea, R. solani, P. oryae and P. piricola at 50 ppm. Furthermore, the structure-activity relationship was studied by molecular docking simulation. (C) 2022 Published by Elsevier B.V.
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