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

Authors

  • Wilanfranco C. Tayone Asst. Professor, Davao Oriental State College of Science & Technology,

DOI:

https://doi.org/10.59120/drj.v9i1.25

Keywords:

benzofuranone, molecular modeling, Molecular Orbital Package (MOPAC), Nuclear Magnetic Resonance (NMR), theoretical calculation, z-matrix

Abstract

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.

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Author Biography

Wilanfranco C. Tayone, Asst. Professor, Davao Oriental State College of Science & Technology,

City of Mati, Davao Oriental 8200

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.

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Published

2013-12-04

How to Cite

Tayone, W. (2013). 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. Davao Research Journal, 9(1), 6–14. https://doi.org/10.59120/drj.v9i1.25

Issue

Vol. 9 No. 1 (2013): December

Section

Articles

License

Copyright (c) 2013 Wilanfranco C. Tayone

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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/.

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