Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 21:36:30 UTC |
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Updated at | 2022-09-02 21:36:30 UTC |
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NP-MRD ID | NP0163069 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1',4,5,8'-tetrahydroxy-2,6'-dimethyl-10'-(3,4,5-trihydroxyoxan-2-yl)-10'h-[1,2'-bianthracene]-9,9',10-trione |
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Description | 1',4,5,8'-Tetrahydroxy-2,6'-dimethyl-10'-(3,4,5-trihydroxyoxan-2-yl)-9H,9'H,10H,10'H-[1,2'-bianthracene]-9,9',10-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. 1',4,5,8'-tetrahydroxy-2,6'-dimethyl-10'-(3,4,5-trihydroxyoxan-2-yl)-10'h-[1,2'-bianthracene]-9,9',10-trione is found in Asphodelus ramosus. 1',4,5,8'-Tetrahydroxy-2,6'-dimethyl-10'-(3,4,5-trihydroxyoxan-2-yl)-9H,9'H,10H,10'H-[1,2'-bianthracene]-9,9',10-trione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1=CC(O)=C2C(=O)C3=C(O)C(=CC=C3C(C3OCC(O)C(O)C3O)C2=C1)C1=C(C)C=C(O)C2=C1C(=O)C1=CC=CC(O)=C1C2=O InChI=1S/C35H28O11/c1-12-8-17-23(35-34(45)31(42)21(39)11-46-35)14-6-7-16(29(40)26(14)32(43)25(17)19(37)9-12)22-13(2)10-20(38)27-28(22)30(41)15-4-3-5-18(36)24(15)33(27)44/h3-10,21,23,31,34-40,42,45H,11H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C35H28O11 |
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Average Mass | 624.5980 Da |
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Monoisotopic Mass | 624.16316 Da |
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IUPAC Name | 1-[1,8-dihydroxy-6-methyl-9-oxo-10-(3,4,5-trihydroxyoxan-2-yl)-9,10-dihydroanthracen-2-yl]-4,5-dihydroxy-2-methyl-9,10-dihydroanthracene-9,10-dione |
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Traditional Name | 1-[1,8-dihydroxy-6-methyl-9-oxo-10-(3,4,5-trihydroxyoxan-2-yl)-10H-anthracen-2-yl]-4,5-dihydroxy-2-methylanthracene-9,10-dione |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC(O)=C2C(=O)C3=C(O)C(=CC=C3C(C3OCC(O)C(O)C3O)C2=C1)C1=C(C)C=C(O)C2=C1C(=O)C1=CC=CC(O)=C1C2=O |
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InChI Identifier | InChI=1S/C35H28O11/c1-12-8-17-23(35-34(45)31(42)21(39)11-46-35)14-6-7-16(29(40)26(14)32(43)25(17)19(37)9-12)22-13(2)10-20(38)27-28(22)30(41)15-4-3-5-18(36)24(15)33(27)44/h3-10,21,23,31,34-40,42,45H,11H2,1-2H3 |
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InChI Key | HRQJSMLTAPMJAN-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
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Oxane
- Vinylogous acid
- Ketone
- Secondary alcohol
- Dialkyl ether
- Ether
- Oxacycle
- Polyol
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Alcohol
- 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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