DP4 辅助结构解析，一种新型 Norlichexanthone 衍生物，来自地衣. 该化合物缺氢原子。

DP4-Assisted Structure Elucidation of Isodemethylchodatin, a New Norlichexanthone Derivative Meager in H-Atoms, from the Lichen .

机构信息

Department for Management of Science and Technology Development, Ton Duc Thang University, Ho Chi Minh City 748355, Vietnam.

Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City 748355, Vietnam.

出版信息

Molecules. 2019 Apr 18;24(8):1527. doi: 10.3390/molecules24081527.

DOI:10.3390/molecules24081527

PMID:31003403

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6515090/

Abstract

A phytochemical investigation of the foliose lichen (Krog and Swinscow) Krog and Swinscow (Parmeliaceae) resulted in the isolation of a new trichlorinated xanthone, isodemethylchodatin. The structure elucidation of this new norlichexanthone derivative proved tricky owing to proton deficiency, and to the lack of NMR data of closely related analogues. The structure of this compound was determined based on an integrated interpretation of C-NMR chemical shifts, MS spectra, and DP4-based computational chemistry was also performed to provide an independent and unambiguous validation of the determined structure. Isodemethylchodatin represents the first chlorinated lichexanthone/norlichexanthone derivative bearing a methoxy group at C-5.

摘要

对叶状地衣（Krog 和 Swinscow）Krog 和 Swinscow（Parmeliaceae）的植物化学研究导致分离出一种新的三氯化黄烷酮，即异去甲基壳酮。由于质子缺乏以及缺乏密切相关类似物的 NMR 数据，这种新的 norlichexanthone 衍生物的结构阐明非常棘手。该化合物的结构是基于 C-NMR 化学位移的综合解释、MS 光谱和基于 DP4 的计算化学确定的，也进行了计算化学以提供对确定结构的独立和明确验证。异去甲基壳酮代表了第一个带有 C-5 甲氧基的氯化 lichenxanthone/norlichexanthone 衍生物。