Journal of Molecular Structure (2020)
Update date:2022-08-11
Topics:
Jin, Ruyi
Wang, Yanyan
Guo, Hui
Long, Xu
Li, Jiajia
Yue, Shijun
Zhang, Shuan
Zhang, Guanghui
Meng, Qinghua
Wang, Chuan
Yan, Hao
Tang, Yuping
Zhou, Sha
Series of 1,2,4-triazole Schiff base (Ia-f) were designed and synthesized. Their in-vitro antifungal activity to pythium solani, gibberlla nicotiancola, fusarium oxysporium fs.p. niveum and gibberlla saubinetii were evaluated. The results showed compound If exhibited good activity with tested fungi, which indicated that 1,2,4-triazole scaffold with introduction of imidazole phenyl could keep the antifungal activity. In order to further research the compound If, the crystal structure was detected by X-ray diffraction. Meanwhile, the FT-IR, FT-Raman, natural bond orbital (NBO), HOMO-LUMO and MEP were calculated at B3LYP/6-311G+(d,p) level. All the results will be helpful for further drug design in 1,2,4-triazole analogues.
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