Conformational analysis of a model for the trans-fused FGH ether rings in brevetoxin A

Authors :: Wang, Evan B.
Parish, Carol A.
Source :: Journal of Organic Chemistry. March 5, 2010, Vol. 75 Issue 5, 1582-1588
Publication Year :: 2010
Abstract: The Low Mode:Monte Carlo (LM:MC) conformational search method is used for examining the low energy structures for (3R,4aS,7aR,11aS,12aR)-11a-methyl-3-phenyldecahydro-1H-[1,3]dioxino[5,4-b]pyrano[2,3-g]oxocine, a model for the FHG rings in brevetoxin A, a potent marine toxin. The lowest energy structure has depended on the force field-solvent treatment and the twist-crown and boat-chair conformers are lowest in energy.

Subjects :: Marine toxins -- Chemical properties
Marine toxins -- Structure
Marine toxins -- Thermal properties
Monte Carlo method -- Usage
Biological sciences
Chemistry

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