AI Article Synopsis
- - Two unique compounds, EBC-232 and EBC-323, were extracted from the Australian rainforest plant Croton insularis and are difficult to analyze.
- - These compounds are diastereomers featuring a distinctive ring structure that combines an oxo-6,7-spiro ring system with a dihydrofuran.
- - The structure determination involved integrating five advanced computational NMR techniques, which also demonstrate the potential for AI to improve future structural analysis challenges.
Article Abstract
Structurally unique halimanes EBC-232 and EBC-323, isolated from the Australian rainforest plant Croton 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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| http://dx.doi.org/10.1002/chem.202001884 | DOI Listing |
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