Natural Products Containing the Oxetane and Related Moieties Present Additional Challenges for Structure Elucidation: A DU8+ Computational Case Study
Natural Products Containing the Oxetane and Related Moieties Present Additional Challenges for Structure Elucidation: A DU8+ Computational Case Study
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DOI：
10.1021/acs.joc.9b01005
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发表时间：
2019-06-21
影响因子：
3.6
通讯作者：
Reddy, D. Sai
中科院分区：
文献类型：
--
作者：
Kutateladze, Andrei G.;Holt, Tina;Reddy, D. Sai
在最近开发的参数/密度泛函混合计算方法DU8+的帮助下，对已发表的含有氧杂环己烷部分的天然产物的核磁共振数据进行了分析，发现环氧杂环己烷及其相关化合物在结构解释和立体化学指认方面构成了另一个重大挑战，因为有30多个结构需要修正。讨论了最常见的缺陷，并对26种天然产物提出了修改结构的建议。
Analysis of published NMR data for natural products containing the oxetane moiety, with the help of a recently developed parametric/DFT hybrid computational method DU8+, has revealed that oxetanes and related compounds constitute yet another significant challenge in structure elucidation and stereochemistry assignment, as more than 30 structures required revision. The most common pitfalls are discussed, and revised structures are suggested for 26 natural products.