Myrciaine, a new nicotinic ester from Myrcia blanchetiana (Myrtaceae)

A nicotinic ester with a new carbon skeleton named myrciaine was obtained from hexane extract of stems of Myrcia blanchetiana using chromatographic methods and from leaves by supercritical CO2. The molecular structure was established on the basis of extensive NMR studies and HREIMS. Myrciaine did not display substantial activity against Gram-negative and Gram-positive bacteria neither against the fungi Aspergillus niger and Cladosporium cladosporioides. Density functional theory (DFT) methods were applied to analyze the stability of two possible conformational structures. The calculated relative energy between the optimized conformers has confirmed the proposed structure based on the experimental results.