Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 10:36:21 UTC |
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Updated at | 2022-04-28 10:36:21 UTC |
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NP-MRD ID | NP0066320 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | rel-(3R,4aR,10aR)-5,10-dioxo-3,4,4a,5,10,10a-hexahydro-7-methoxy-3-methyl-3,6,9-trihydroxy-1H-naphthol[2,3-c]pyran |
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Description | (3R,4aR,10aR)-3,6,9-trihydroxy-7-methoxy-3-methyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-5,10-dione belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. rel-(3R,4aR,10aR)-5,10-dioxo-3,4,4a,5,10,10a-hexahydro-7-methoxy-3-methyl-3,6,9-trihydroxy-1H-naphthol[2,3-c]pyran is found in Fusarium solani. Based on a literature review very few articles have been published on (3R,4aR,10aR)-3,6,9-trihydroxy-7-methoxy-3-methyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-5,10-dione. |
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Structure | COC1=CC(O)=C2C(=O)[C@H]3CO[C@@](C)(O)C[C@H]3C(=O)C2=C1O InChI=1S/C15H16O7/c1-15(20)4-6-7(5-22-15)13(18)10-8(16)3-9(21-2)14(19)11(10)12(6)17/h3,6-7,16,19-20H,4-5H2,1-2H3/t6-,7+,15-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H16O7 |
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Average Mass | 308.2860 Da |
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Monoisotopic Mass | 308.08960 Da |
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IUPAC Name | (3R,4aR,10aR)-3,6,9-trihydroxy-7-methoxy-3-methyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-5,10-dione |
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Traditional Name | (3R,4aR,10aR)-3,6,9-trihydroxy-7-methoxy-3-methyl-1H,4H,4aH,10aH-naphtho[2,3-c]pyran-5,10-dione |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(O)=C2C(=O)[C@H]3CO[C@@](C)(O)C[C@H]3C(=O)C2=C1O |
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InChI Identifier | InChI=1S/C15H16O7/c1-15(20)4-6-7(5-22-15)13(18)10-8(16)3-9(21-2)14(19)11(10)12(6)17/h3,6-7,16,19-20H,4-5H2,1-2H3/t6-,7+,15-/m1/s1 |
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InChI Key | QAZUIAWXSOSLDF-FYHVHOSDSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. |
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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 | Naphthopyranones |
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Direct Parent | Naphthopyranones |
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Alternative Parents | |
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Substituents | - Naphthopyranone
- Naphthoquinone
- Tetralin
- Naphthalene
- Aryl alkyl ketone
- Aryl ketone
- Quinone
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Alkyl aryl ether
- Benzenoid
- Pyran
- Oxane
- Vinylogous acid
- Ketone
- Hemiacetal
- Oxacycle
- Polyol
- Ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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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