Abstract

14-O-demethyledelboxine is one of the most important alkaloids in Consolida species. It is toxic and has many effects in body. In this article, we used dipole moment and nuclear magnetic resonance (NMR) to describe this molecule properties. Nanoparameters and chemical shift calculations, geometry optimization and energies have been performed withab initio method at HF/Sto-3G, B3Lyp/6-31G and B3Lyp/6-31G* levels with magnetic properties of the gauge-including atomic orbital method. According to this study this molecule has polarity, therefore it can highly react with microtubules. So it is recommended that more study in this molecule and the groups can be bound to evaluate these characters so it could be useful. Dipole moment calculations approve ab initiomethods according to these results.

Key words: 14-o-demethyldelboxine, nuclear magnetic resonance (NMR), B3lyp, isotropy, anisotropy.