| Institution: | 1. School of Chemistry and Molecular Biosciences, University of Queensland, Brisbane, 4072 Australia
QIMR Berghofer Medical Research Institute, PO Royal Brisbane Hospital, Brisbane, 4029 Australia;2. School of Chemistry and Molecular Biosciences, University of Queensland, Brisbane, 4072 Australia;3. Department of Chemistry and Biochemistry, University of Denver, Denver, CO, 80208 USA;4. EcoBiotics Limited, PO Box 1, Yungaburra, 4884 Queensland, Australia;5. QIMR Berghofer Medical Research Institute, PO Royal Brisbane Hospital, Brisbane, 4029 Australia |
| 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. |
