7-hydroxy-3-(1-hydroxyethyl)-5-methoxy-3-4-dimethylisobenzofuran-a(3H)-one and 4, 8-dihydroxy-6-methoxy-3,4,5-trimethyIisochroman-1-one using MOPAC Software
DOI:
https://doi.org/10.59120/drj.v9i1.25Keywords:
benzofuranone, molecular modeling, Molecular Orbital Package (MOPAC), Nuclear Magnetic Resonance (NMR), theoretical calculation, z-matrixAbstract
A benzofuranone type of compound known as 7-hydroxy-3-(1-hydroxyethyl)-5methoxy-3,4-dimethylisobenzofuran-1 (3H)-one (1) and 4,8-dihydroxy-6-methoxy-3,4,5trimethylisochroman-l-one (2) were studied for the molecular modeling using MOPAC. Compound 1 was originally isolated from the fungus Leptosphaeria sp. KTC 727. Initial Nuclear Magnetic Resonance (NMR) analyses using I H, 13C, Correlation Spectroscopy (COSY), Heteronuclear Multiple Quantum Coherence (HMQC), Heteronuclear Multiple Bond Coherence (HMBC) and Mass Spectrometry (MS) suggested 1 and 2 as the candidate planar structures. Succeeding chemical experiments confirmed it to be 1 and not 2. This study provided new confirmatory evidence about the exclusion of 2 as possible candidate compound via theoretical computation approach using MOPAC software.
Downloads
References
Fattorusso, C: Campiani G; Catalanotti. B; Persico, M: gasili’co, N; Parapini, S: Taramelli. Campagnuolo, C: Fattorusso, E; Romano, A and Scafati. OT. (2006). Endoperoxide derivatives from marine anisms 1 a-dioxanes plak%n family as novel antimalarial agents. J. Med. Chem. 49: 7088-7094.
Downloads
Published
Issue
Section
License
Copyright (c) 2013 Wilanfranco C. Tayone
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.
DRJ is an open-access journal and the article's license is CC-BY-NC. This license allows others to distribute, remix, tweak, and build on the author's work, as long as they give credit to the original work. Authors retain the copyright and grant the journal/publisher non-exclusive publishing rights with the work simultaneously licensed under a https://creativecommons.org/licenses/by-nc/4.0/.
How to Cite
