DU8+计算揭示了含有羧酸酐部分的天然产物结构归属中的一个常见挑战。
DU8+ Computations Reveal a Common Challenge in the Structure Assignment of Natural Products Containing a Carboxylic Anhydride Moiety.
作者信息
Novitskiy Ivan M, Kutateladze Andrei G
机构信息
Department of Chemistry and Biochemistry, University of Denver, Denver, Colorado 80210, United States.
出版信息
J Org Chem. 2021 Dec 3;86(23):17511-17515. doi: 10.1021/acs.joc.1c02291. Epub 2021 Nov 8.
PMID:34743508
Abstract
DU8+ computations of NMR spectra revealed a relatively common error in the structure assignment of carboxylic anhydride-containing natural products. Computationally driven revisions of ten of these structures are reported in this Note. The majority of the misassigned structures featured a hydroxy group that is proximal to the proposed anhydride moiety and capable of lactone formation.
摘要
核磁共振谱的DU8+计算揭示了含羧酸酐天然产物结构归属中一个相对常见的错误。本笔记报道了其中十个结构的计算驱动修正。大多数错误归属的结构都有一个靠近拟酐部分且能够形成内酯的羟基。
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