Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 08:36:45 UTC |
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Updated at | 2022-09-12 08:36:46 UTC |
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NP-MRD ID | NP0326738 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3r)-6-hydroxy-8-[(3r)-6-hydroxy-9-methoxy-3-methyl-1,7,10-trioxo-3h,4h-naphtho[1,2-c]pyran-8-yl]-9-methoxy-3-methyl-3h,4h-naphtho[1,2-c]pyran-1,7,10-trione |
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Description | (3R,3'R)-3,3',4,4'-Tetrahydro-6,6'-dihydroxy-9,9'-dimethoxy-3,3'-dimethyl-8,8'-bi[1H-naphtho[1,2-c]pyran]-1,1',7,7',10,10'-hexone belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (3r)-6-hydroxy-8-[(3r)-6-hydroxy-9-methoxy-3-methyl-1,7,10-trioxo-3h,4h-naphtho[1,2-c]pyran-8-yl]-9-methoxy-3-methyl-3h,4h-naphtho[1,2-c]pyran-1,7,10-trione is found in Trichophyton violaceum. Based on a literature review very few articles have been published on (3R,3'R)-3,3',4,4'-Tetrahydro-6,6'-dihydroxy-9,9'-dimethoxy-3,3'-dimethyl-8,8'-bi[1H-naphtho[1,2-c]pyran]-1,1',7,7',10,10'-hexone. |
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Structure | COC1=C(C(=O)C2=C(C1=O)C1=C(C[C@@H](C)OC1=O)C=C2O)C1=C(OC)C(=O)C2=C3C(=O)O[C@H](C)CC3=CC(O)=C2C1=O InChI=1S/C30H22O12/c1-9-5-11-7-13(31)17-19(15(11)29(37)41-9)25(35)27(39-3)21(23(17)33)22-24(34)18-14(32)8-12-6-10(2)42-30(38)16(12)20(18)26(36)28(22)40-4/h7-10,31-32H,5-6H2,1-4H3/t9-,10-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H22O12 |
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Average Mass | 574.4940 Da |
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Monoisotopic Mass | 574.11113 Da |
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IUPAC Name | (3R)-6-hydroxy-8-[(3R)-6-hydroxy-9-methoxy-3-methyl-1,7,10-trioxo-1H,3H,4H,7H,10H-naphtho[1,2-c]pyran-8-yl]-9-methoxy-3-methyl-1H,3H,4H,7H,10H-naphtho[1,2-c]pyran-1,7,10-trione |
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Traditional Name | (3R)-6-hydroxy-8-[(3R)-6-hydroxy-9-methoxy-3-methyl-1,7,10-trioxo-3H,4H-naphtho[1,2-c]pyran-8-yl]-9-methoxy-3-methyl-3H,4H-naphtho[1,2-c]pyran-1,7,10-trione |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(C(=O)C2=C(C1=O)C1=C(C[C@@H](C)OC1=O)C=C2O)C1=C(OC)C(=O)C2=C3C(=O)O[C@H](C)CC3=CC(O)=C2C1=O |
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InChI Identifier | InChI=1S/C30H22O12/c1-9-5-11-7-13(31)17-19(15(11)29(37)41-9)25(35)27(39-3)21(23(17)33)22-24(34)18-14(32)8-12-6-10(2)42-30(38)16(12)20(18)26(36)28(22)40-4/h7-10,31-32H,5-6H2,1-4H3/t9-,10-/m1/s1 |
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InChI Key | AVJBJCCXUSFJHP-NXEZZACHSA-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 naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Naphthopyrans |
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Sub Class | Not Available |
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Direct Parent | Naphthopyrans |
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Alternative Parents | |
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Substituents | - Naphthopyran
- Naphthoquinone
- Benzopyran
- Isochromane
- Naphthalene
- 2-benzopyran
- Aryl ketone
- Quinone
- 1-hydroxy-2-unsubstituted benzenoid
- Dicarboxylic acid or derivatives
- Benzenoid
- Pyran
- Vinylogous ester
- Vinylogous acid
- Lactone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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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