Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 26, Issue 51, Pages 11862-11867Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.202001884
Keywords
Australian rainforest; DP4; DU8+; EBC; halimane; in silico
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Funding
- EcoBiotics Ltd.
- University of Queensland (UQ)
- QIMR Berghofer Medical Research Institute
- University of Denver
- Australian Research Council [FT120100632, FT110100851]
- US National Science Foundation [CHE1665342]
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Structurally unique halimanes EBC-232 and EBC-323, isolated from the Australian rainforest plantCroton insularis, proved considerably difficult to elucidate. The two diastereomers, which consist an unusual oxo-6,7-spiro ring system fused to a dihydrofuran, were solved by unification and consultation of five in silico NMR elucidation and prediction methods [i.e., ACDLabs, olefin strain energy (OSE), DP4, DU8+ and TD DFT CD]. Structure elucidation challenges of this nature are prime test case examples for empowering future AI learning in structure elucidation.
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