Record Information |
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Version | 2.0 |
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Created at | 2022-09-07 02:07:55 UTC |
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Updated at | 2022-09-07 02:07:55 UTC |
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NP-MRD ID | NP0241938 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-[(2,4-dihydroxy-3,5-dimethoxyphenyl)methyl]-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione |
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Description | 2-[(2,4-Dihydroxy-3,5-dimethoxyphenyl)methyl]-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 2-[(2,4-dihydroxy-3,5-dimethoxyphenyl)methyl]-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione is found in Taiwanofungus salmoneus. 2-[(2,4-Dihydroxy-3,5-dimethoxyphenyl)methyl]-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(=O)C(CC2=CC(OC)=C(O)C(OC)=C2O)=C(C)C1=O InChI=1S/C17H18O7/c1-8-10(11(18)7-13(23-3)14(8)19)5-9-6-12(22-2)16(21)17(24-4)15(9)20/h6-7,20-21H,5H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C17H18O7 |
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Average Mass | 334.3240 Da |
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Monoisotopic Mass | 334.10525 Da |
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IUPAC Name | 2-[(2,4-dihydroxy-3,5-dimethoxyphenyl)methyl]-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione |
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Traditional Name | 2-[(2,4-dihydroxy-3,5-dimethoxyphenyl)methyl]-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=O)C(CC2=CC(OC)=C(O)C(OC)=C2O)=C(C)C1=O |
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InChI Identifier | InChI=1S/C17H18O7/c1-8-10(11(18)7-13(23-3)14(8)19)5-9-6-12(22-2)16(21)17(24-4)15(9)20/h6-7,20-21H,5H2,1-4H3 |
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InChI Key | FQBHOIUPOKJVCN-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Methoxyphenols |
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Direct Parent | Methoxyphenols |
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Alternative Parents | |
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Substituents | - Methoxyphenol
- Dimethoxybenzene
- M-dimethoxybenzene
- 4-alkoxyphenol
- Anisole
- Phenoxy compound
- P-benzoquinone
- Phenol ether
- Quinone
- Resorcinol
- Methoxybenzene
- Alkyl aryl ether
- Monocyclic benzene moiety
- Vinylogous ester
- Cyclic ketone
- Ketone
- Ether
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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