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In silico structure revision of zerumol A
Mikhail E Elyashberg1, Andrei G Kutateladze2, Roderick W Bates3
1Advanced Chemistry Development Inc. (ACD/Labs), Toronto, ON M5C 1B5, Canada.
Abstract:
The structure of the recently reported natural product, zerumol A, which was proposed to contain an oxetane moiety, was reassigned to a structure containing a 5,6-dihydro-2H-pyran unit. The structure revision was performed using computer assisted structure elucidation (CASE) in combination with DFT approximation DU8ML.
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