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Updated: Dec 31, 2025

Syntheses, Crystallization, and Spectroscopic Characterization of 3,5-Lutidine N-Oxide Dehydrate
Published on: April 24, 2018
Revision of the Structure of Hypatulone A by NMR, Computations, and Biosynthetic Considerations
Xing-Wei Yang1, Robert B Grossman2
1State Key Laboratory of Phytochemistry and Plant Resources in West China , Kunming Institute of Botany, Chinese Academy of Sciences , Kunming 650201 , People's Republic of China.
Abstract:
Recently, a paper in this journal reported the isolation and structure determination of hypatulone A. Several features of the proposed structure and biosynthesis induced us to reexamine the compound's NMR spectra. Now we propose a revised structure, confirm it with quantum computations, and suggest a reasonable radical-mediated biosynthetic pathway to the revised structure. Our work illustrates how both biosynthetic considerations and quantum computations can complement spectroscopic structure determination.
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