Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 08:39:27 UTC |
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Updated at | 2022-09-05 08:39:28 UTC |
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NP-MRD ID | NP0210715 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5,7-dihydroxy-4-(hydroxymethyl)-10-methoxy-1h-anthra[1,2-c]furan-3,6,11-trione |
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Description | 5,7-Dihydroxy-4-(hydroxymethyl)-10-methoxy-1H,3H,6H,11H-anthra[1,2-c]furan-3,6,11-trione belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. 5,7-dihydroxy-4-(hydroxymethyl)-10-methoxy-1h-anthra[1,2-c]furan-3,6,11-trione is found in Berchemia discolor. 5,7-Dihydroxy-4-(hydroxymethyl)-10-methoxy-1H,3H,6H,11H-anthra[1,2-c]furan-3,6,11-trione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC=C(O)C2=C1C(=O)C1=C3COC(=O)C3=C(CO)C(O)=C1C2=O InChI=1S/C18H12O8/c1-25-9-3-2-8(20)12-13(9)16(22)11-7-5-26-18(24)10(7)6(4-19)15(21)14(11)17(12)23/h2-3,19-21H,4-5H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C18H12O8 |
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Average Mass | 356.2860 Da |
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Monoisotopic Mass | 356.05322 Da |
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IUPAC Name | 5,7-dihydroxy-4-(hydroxymethyl)-10-methoxy-1H,3H,6H,11H-anthra[1,2-c]furan-3,6,11-trione |
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Traditional Name | 5,7-dihydroxy-4-(hydroxymethyl)-10-methoxy-1H-anthra[1,2-c]furan-3,6,11-trione |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(O)C2=C1C(=O)C1=C3COC(=O)C3=C(CO)C(O)=C1C2=O |
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InChI Identifier | InChI=1S/C18H12O8/c1-25-9-3-2-8(20)12-13(9)16(22)11-7-5-26-18(24)10(7)6(4-19)15(21)14(11)17(12)23/h2-3,19-21H,4-5H2,1H3 |
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InChI Key | WVRRASZWZHBZJR-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 anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Anthracenes |
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Sub Class | Anthraquinones |
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Direct Parent | Anthraquinones |
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Alternative Parents | |
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Substituents | - 9,10-anthraquinone
- Anthraquinone
- Isobenzofuranone
- Phthalide
- Isocoumaran
- Anisole
- Aryl ketone
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Vinylogous acid
- Carboxylic acid ester
- Ketone
- Lactone
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Ether
- Monocarboxylic acid or derivatives
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic alcohol
- Primary alcohol
- Alcohol
- Organooxygen 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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