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阿瑞莫林 C 的结构分配存在问题,它很可能与阿瑞莫林 B 完全相同。

A problem in the structure assignment of acremolin C, which is most probably identical with acremolin B.

机构信息

a Organic Chemistry, Chemnitz University of Technology , Chemnitz , Germany.

b Department of Chemistry, University of California , Davis , CA , United States.

出版信息

Nat Prod Res. 2019 Oct;33(20):3011-3015. doi: 10.1080/14786419.2018.1509330. Epub 2018 Nov 16.

Abstract

With the help of chemical shifts computed with density functional theory (DFT), it is demonstrated that the reported experimental C NMR data of acremolin C are incompatible with the claimed structure of an ,3-ethenoguanine with an isopropyl group at C-1'. An alternative structure, which is in agreement with both experimental and computed data, presents an isopropyl group at the C-2' position of an ,3-ethenoguanine and leads to the conclusion that acremolin C is identical with acremolin B.

摘要

借助密度泛函理论(DFT)计算的化学位移,证明了报道的 acremolin C 的实验 13C NMR 数据与 C-1'位异丙基的,3-乙烯鸟嘌呤的宣称结构不相符。另一种结构与实验和计算数据都相符,它在,3-乙烯鸟嘌呤的 C-2'位有一个异丙基,由此得出 acremolin C 与 acremolin B 相同的结论。

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