Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 06:48:20 UTC |
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Updated at | 2022-09-06 06:48:20 UTC |
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NP-MRD ID | NP0227472 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1',4,6,6',7,7',8-heptahydroxy-2,3'-dimethoxy-6',7-dimethyl-5h,5'h,6h,7'h,8h,8'h-[1,2'-bianthracene]-9,9',10,10'-tetrone |
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Description | 1',4,6,6',7,7',8-Heptahydroxy-2,3'-dimethoxy-6',7-dimethyl-5H,5'H,6H,6'H,7H,7'H,8H,8'H,9H,9'H,10H,10'H-[1,2'-bianthracene]-9,9',10,10'-tetrone belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. Based on a literature review very few articles have been published on 1',4,6,6',7,7',8-heptahydroxy-2,3'-dimethoxy-6',7-dimethyl-5H,5'H,6H,6'H,7H,7'H,8H,8'H,9H,9'H,10H,10'H-[1,2'-bianthracene]-9,9',10,10'-tetrone. |
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Structure | COC1=CC2=C(C(O)=C1C1=C(OC)C=C(O)C3=C1C(=O)C1=C(CC(O)C(C)(O)C1O)C3=O)C(=O)C1=C(CC(C)(O)C(O)C1)C2=O InChI=1S/C32H30O13/c1-31(42)9-13-10(6-17(31)34)26(37)19-11(25(13)36)5-15(44-3)23(28(19)39)22-16(45-4)8-14(33)21-24(22)29(40)20-12(27(21)38)7-18(35)32(2,43)30(20)41/h5,8,17-18,30,33-35,39,41-43H,6-7,9H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C32H30O13 |
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Average Mass | 622.5790 Da |
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Monoisotopic Mass | 622.16864 Da |
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IUPAC Name | 1',4,6,6',7,7',8-heptahydroxy-2,3'-dimethoxy-6',7-dimethyl-5H,5'H,6H,6'H,7H,7'H,8H,8'H,9H,9'H,10H,10'H-[1,2'-bianthracene]-9,9',10,10'-tetrone |
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Traditional Name | 1',4,6,6',7,7',8-heptahydroxy-2,3'-dimethoxy-6',7-dimethyl-5H,5'H,6H,7'H,8H,8'H-[1,2'-bianthracene]-9,9',10,10'-tetrone |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C(C(O)=C1C1=C(OC)C=C(O)C3=C1C(=O)C1=C(CC(O)C(C)(O)C1O)C3=O)C(=O)C1=C(CC(C)(O)C(O)C1)C2=O |
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InChI Identifier | InChI=1S/C32H30O13/c1-31(42)9-13-10(6-17(31)34)26(37)19-11(25(13)36)5-15(44-3)23(28(19)39)22-16(45-4)8-14(33)21-24(22)29(40)20-12(27(21)38)7-18(35)32(2,43)30(20)41/h5,8,17-18,30,33-35,39,41-43H,6-7,9H2,1-4H3 |
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InChI Key | IEFTVHHVCNGFFB-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. |
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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 | Hydroxyanthraquinones |
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Alternative Parents | |
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Substituents | - Hydroxyanthraquinone
- Anisole
- Aryl ketone
- Quinone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Cyclitol or derivatives
- Vinylogous acid
- Tertiary alcohol
- Secondary alcohol
- Ketone
- Ether
- Polyol
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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