化学
萘醌
密度泛函理论
计算化学
分子
聚酮
质子核磁共振
立体化学
有机化学
生物合成
酶
作者
Tian‐Ming Lv,De-Li Chen,Jingjing Liang,Ming Bai,Bin Lin,Xiao‐Xiao Huang,Guoxu Ma,Shao‐Jiang Song
出处
期刊:Organic Letters
[American Chemical Society]
日期:2021-08-26
卷期号:23 (18): 7231-7235
被引量:23
标识
DOI:10.1021/acs.orglett.1c02626
摘要
Eleucanainones A and B are two structurally complex naphthoquinone-derived dimers whose structure identification is difficult. Large yellow fragments of the preliminary CASE (computer-assisted structure elucidation) analysis revealed that the original structures might be questionable. Structural revisions of the two compounds were proposed on the basis of NMR analysis, CASE methods, conformation analysis, and DFT (density functional theory) NMR calculations with a custom DP4+ analysis. In addition, a polyketide-folded biosynthetic pathway of the two revised structures was proposed.
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