Record Information |
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Version | 1.0 |
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Created at | 2023-04-15 00:03:10 UTC |
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Updated at | 2024-04-19 09:46:33 UTC |
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NP-MRD ID | NP0331579 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Usambarin K |
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Description | 3-(3-Methoxy-4-hydroxyphenyl)-2,3-dihydro-1-benzooxepin-8-ol belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom). It was first documented in 2023 (PMID: 37078450). Based on a literature review a significant number of articles have been published on 3-(3-Methoxy-4-hydroxyphenyl)-2,3-dihydro-1-benzooxepin-8-ol (PMID: 37078444) (PMID: 37078443) (PMID: 37078154) (PMID: 37078114). |
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Structure | COC1=CC(=CC=C1O)C1COC2=CC(O)=CC=C2C=C1 InChI=1S/C17H16O4/c1-20-17-8-12(5-7-15(17)19)13-3-2-11-4-6-14(18)9-16(11)21-10-13/h2-9,13,18-19H,10H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C17H16O4 |
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Average Mass | 284.3110 Da |
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Monoisotopic Mass | 284.10486 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC=C1O)C1COC2=CC(O)=CC=C2C=C1 |
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InChI Identifier | InChI=1S/C17H16O4/c1-20-17-8-12(5-7-15(17)19)13-3-2-11-4-6-14(18)9-16(11)21-10-13/h2-9,13,18-19H,10H2,1H3 |
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InChI Key | XVYCGNIDLFDDRI-UHFFFAOYSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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TOCSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | mate.erdelyi@kemi.uu.se | Not Available | Not Available | 2023-04-15 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | mate.erdelyi@kemi.uu.se | Not Available | Not Available | 2023-04-15 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | mate.erdelyi@kemi.uu.se | Not Available | Not Available | 2023-04-15 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | mate.erdelyi@kemi.uu.se | Not Available | Not Available | 2023-04-15 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | mate.erdelyi@kemi.uu.se | Not Available | Not Available | 2023-04-15 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 126 MHz, CDCl3, experimental) | mate.erdelyi@kemi.uu.se | Not Available | Not Available | 2023-04-15 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | mate.erdelyi@kemi.uu.se | Not Available | Not Available | 2023-04-15 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom). |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzoxepines |
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Sub Class | Not Available |
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Direct Parent | Benzoxepines |
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Alternative Parents | |
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Substituents | - Benzoxepine
- Methoxyphenol
- Anisole
- Phenoxy compound
- Phenol ether
- Methoxybenzene
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Ether
- Oxacycle
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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