化学
倍半萜
立体化学
生物信息学
戒指(化学)
二维核磁共振波谱
有机化学
生物化学
基因
作者
Shu-Hui Dong,Zhi-Kang Duan,Yun-Fei Ai,Xiao-Fang Zhou,Xin Zhang,Mei-Ya Lian,Xiao‐Xiao Huang,Ming Bai,Shao‐Jiang Song
标识
DOI:10.1016/j.bioorg.2022.106208
摘要
The genus Daphne is a treasure-house of secondary metabolites with various biological effects, which inspired Daphne bholua being fully investigated phytochemically and biologically for the first time. Here, seven undescribed guaiane-type sesquiterpenoids (1-7) along with thirteen known analogues (8-20) were targeted and isolated from D. bholua using molecular networking. Their chemical structure and configurations were established via NMR spectroscopy analysis, NMR and ECD calculations, Snatzke's method, along with single-crystal X-ray diffraction technique. Moreover, two pairs of sesquiterpene isomers, either with prominent biological properties or with unprecedented skeleton, were revised by means of computer-assisted structure elucidation, chemical shift calculator using deep learning, etc. The inhibitory potentials of all isolates against acetylcholinesterase were evaluated in vitro and in silico.
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