Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 23:29:16 UTC |
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Updated at | 2022-09-11 23:29:16 UTC |
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NP-MRD ID | NP0321333 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3,3'-dimethoxy-[1,1'-biphenanthrene]-2,2',7,7'-tetrol |
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Description | 3,3'-Dimethoxy-[1,1'-biphenanthrene]-2,2',7,7'-tetrol belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. 3,3'-dimethoxy-[1,1'-biphenanthrene]-2,2',7,7'-tetrol is found in Marchantia polymorpha. 3,3'-Dimethoxy-[1,1'-biphenanthrene]-2,2',7,7'-tetrol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=C(O)C(=C2C=CC3=CC(O)=CC=C3C2=C1)C1=C2C=CC3=CC(O)=CC=C3C2=CC(OC)=C1O InChI=1S/C30H22O6/c1-35-25-13-23-19-9-5-17(31)11-15(19)3-7-21(23)27(29(25)33)28-22-8-4-16-12-18(32)6-10-20(16)24(22)14-26(36-2)30(28)34/h3-14,31-34H,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C30H22O6 |
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Average Mass | 478.5000 Da |
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Monoisotopic Mass | 478.14164 Da |
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IUPAC Name | 1-(2,7-dihydroxy-3-methoxyphenanthren-1-yl)-3-methoxyphenanthrene-2,7-diol |
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Traditional Name | 1-(2,7-dihydroxy-3-methoxyphenanthren-1-yl)-3-methoxyphenanthrene-2,7-diol |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C(=C2C=CC3=CC(O)=CC=C3C2=C1)C1=C2C=CC3=CC(O)=CC=C3C2=CC(OC)=C1O |
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InChI Identifier | InChI=1S/C30H22O6/c1-35-25-13-23-19-9-5-17(31)11-15(19)3-7-21(23)27(29(25)33)28-22-8-4-16-12-18(32)6-10-20(16)24(22)14-26(36-2)30(28)34/h3-14,31-34H,1-2H3 |
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InChI Key | OZTDQEHAPPNBIR-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 phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenanthrenes and derivatives |
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Sub Class | Phenanthrols |
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Direct Parent | Phenanthrols |
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Alternative Parents | |
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Substituents | - Phenanthrol
- 2-naphthol
- Naphthalene
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- 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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