Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 10:57:19 UTC |
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Updated at | 2022-09-12 10:57:19 UTC |
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NP-MRD ID | NP0327933 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {6,10-dihydroxy-1-methyl-9-oxo-1h,3h,4h,6h,7h,8h-naphtho[2,3-c]pyran-3-yl}acetic acid |
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Description | 2-{6,10-Dihydroxy-1-methyl-9-oxo-1H,3H,4H,6H,7H,8H,9H-naphtho[2,3-c]pyran-3-yl}acetic acid 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. 2-{6,10-Dihydroxy-1-methyl-9-oxo-1H,3H,4H,6H,7H,8H,9H-naphtho[2,3-c]pyran-3-yl}acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1OC(CC(O)=O)CC2=CC3=C(C(=O)CCC3O)C(O)=C12 InChI=1S/C16H18O6/c1-7-14-8(4-9(22-7)6-13(19)20)5-10-11(17)2-3-12(18)15(10)16(14)21/h5,7,9,11,17,21H,2-4,6H2,1H3,(H,19,20) |
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Synonyms | Value | Source |
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2-{6,10-dihydroxy-1-methyl-9-oxo-1H,3H,4H,6H,7H,8H,9H-naphtho[2,3-c]pyran-3-yl}acetate | Generator |
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Chemical Formula | C16H18O6 |
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Average Mass | 306.3140 Da |
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Monoisotopic Mass | 306.11034 Da |
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IUPAC Name | 2-{6,10-dihydroxy-1-methyl-9-oxo-1H,3H,4H,6H,7H,8H,9H-naphtho[2,3-c]pyran-3-yl}acetic acid |
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Traditional Name | {6,10-dihydroxy-1-methyl-9-oxo-1H,3H,4H,6H,7H,8H-naphtho[2,3-c]pyran-3-yl}acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1OC(CC(O)=O)CC2=CC3=C(C(=O)CCC3O)C(O)=C12 |
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InChI Identifier | InChI=1S/C16H18O6/c1-7-14-8(4-9(22-7)6-13(19)20)5-10-11(17)2-3-12(18)15(10)16(14)21/h5,7,9,11,17,21H,2-4,6H2,1H3,(H,19,20) |
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InChI Key | WGMNUJNCGZFZPD-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 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
- Oxacycle
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- 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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