zerumol A的硅结构修正。

IF 2.6 3区医学 Q3 CHEMISTRY, MEDICINAL

Fitoterapia Pub Date : 2025-09-29 DOI:10.1016/j.fitote.2025.106914

Mikhail E. Elyashberg , Andrei G. Kutateladze , Roderick W. Bates , Craig M. Williams

引用次数: 0

摘要

最近报道的天然产物zerumol A的结构被重新定位为含有5,6-二氢- 2h -吡喃单元的结构。使用计算机辅助结构解析（CASE）结合DFT近似DU8ML进行结构修正。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

In silico structure revision of zerumol A

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In silico structure revision of zerumol A

The structure of the recently reported natural product, zerumol A, which was proposed to contain an oxetane moiety, was reassigned to a structure containing a 5,6-dihydro-2H-pyran unit. The structure revision was performed using computer assisted structure elucidation (CASE) in combination with DFT approximation DU8ML.

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来源期刊

Fitoterapia 医学-药学

CiteScore

5.80

自引率

2.90%

发文量

198

审稿时长

1.5 months

期刊介绍： Fitoterapia is a Journal dedicated to medicinal plants and to bioactive natural products of plant origin. It publishes original contributions in seven major areas: 1. Characterization of active ingredients of medicinal plants 2. Development of standardization method for bioactive plant extracts and natural products 3. Identification of bioactivity in plant extracts 4. Identification of targets and mechanism of activity of plant extracts 5. Production and genomic characterization of medicinal plants biomass 6. Chemistry and biochemistry of bioactive natural products of plant origin 7. Critical reviews of the historical, clinical and legal status of medicinal plants, and accounts on topical issues.