| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-02 04:39:17 UTC |
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| Updated at | 2022-09-02 04:39:17 UTC |
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| NP-MRD ID | NP0148844 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3,6,10-trihydroxy-7-methoxy-3-methyl-1h,4h,6h,7h,8h-naphtho[2,3-c]pyran-9-one |
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| Description | 3,6,10-Trihydroxy-7-methoxy-3-methyl-1H,3H,4H,6H,7H,8H,9H-naphtho[2,3-c]pyran-9-one 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. 3,6,10-trihydroxy-7-methoxy-3-methyl-1h,4h,6h,7h,8h-naphtho[2,3-c]pyran-9-one is found in Stagonosporopsis chrysanthemi. 3,6,10-Trihydroxy-7-methoxy-3-methyl-1H,3H,4H,6H,7H,8H,9H-naphtho[2,3-c]pyran-9-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | COC1CC(=O)C2=C(O)C3=C(CC(C)(O)OC3)C=C2C1O InChI=1S/C15H18O6/c1-15(19)5-7-3-8-12(14(18)9(7)6-21-15)10(16)4-11(20-2)13(8)17/h3,11,13,17-19H,4-6H2,1-2H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C15H18O6 |
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| Average Mass | 294.3030 Da |
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| Monoisotopic Mass | 294.11034 Da |
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| IUPAC Name | 3,6,10-trihydroxy-7-methoxy-3-methyl-1H,3H,4H,6H,7H,8H,9H-naphtho[2,3-c]pyran-9-one |
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| Traditional Name | 3,6,10-trihydroxy-7-methoxy-3-methyl-1H,4H,6H,7H,8H-naphtho[2,3-c]pyran-9-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1CC(=O)C2=C(O)C3=C(CC(C)(O)OC3)C=C2C1O |
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| InChI Identifier | InChI=1S/C15H18O6/c1-15(19)5-7-3-8-12(14(18)9(7)6-21-15)10(16)4-11(20-2)13(8)17/h3,11,13,17-19H,4-6H2,1-2H3 |
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| InChI Key | QLNCKOAYSCTIMZ-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 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
- Benzopyran
- Isochromane
- Naphthalene
- Tetralin
- 2-benzopyran
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Pyranone
- Pyran
- Benzenoid
- Vinylogous acid
- Secondary alcohol
- Ketone
- Hemiacetal
- Polyol
- Ether
- Dialkyl ether
- Oxacycle
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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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