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
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 Leptosphaer...
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| Main Author: | |
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| Format: | Article |
| Language: | English |
| Published: |
Davao Oriental State University
2013-12-01
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| Series: | Davao Research Journal |
| Subjects: | |
| Online Access: | https://davaoresearchjournal.ph/index.php/main/article/view/25 |
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| Summary: | 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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| ISSN: | 2244-4432 2984-7125 |