Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 03:32:55 UTC |
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Updated at | 2022-09-03 03:32:55 UTC |
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NP-MRD ID | NP0167864 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {1-acetyl-1-hydroxy-9b-methyl-3h,3ah,5ah,6h,7h,8h,9h,9ah-naphtho[1,2-c]furan-7-yl}methyl acetate |
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Description | {1-Acetyl-1-hydroxy-9b-methyl-1H,3H,3aH,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-c]furan-7-yl}methyl acetate belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. {1-Acetyl-1-hydroxy-9b-methyl-1H,3H,3aH,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-c]furan-7-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OCC1CCC2C(C1)C=CC1COC(O)(C(C)=O)C21C InChI=1S/C18H26O5/c1-11(19)18(21)17(3)15(10-23-18)6-5-14-8-13(4-7-16(14)17)9-22-12(2)20/h5-6,13-16,21H,4,7-10H2,1-3H3 |
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Synonyms | Value | Source |
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{1-acetyl-1-hydroxy-9b-methyl-1H,3H,3ah,5ah,6H,7H,8H,9H,9ah,9BH-naphtho[1,2-c]furan-7-yl}methyl acetic acid | Generator |
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Chemical Formula | C18H26O5 |
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Average Mass | 322.4010 Da |
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Monoisotopic Mass | 322.17802 Da |
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IUPAC Name | {1-acetyl-1-hydroxy-9b-methyl-1H,3H,3aH,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-c]furan-7-yl}methyl acetate |
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Traditional Name | {1-acetyl-1-hydroxy-9b-methyl-3H,3aH,5aH,6H,7H,8H,9H,9aH-naphtho[1,2-c]furan-7-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC1CCC2C(C1)C=CC1COC(O)(C(C)=O)C21C |
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InChI Identifier | InChI=1S/C18H26O5/c1-11(19)18(21)17(3)15(10-23-18)6-5-14-8-13(4-7-16(14)17)9-22-12(2)20/h5-6,13-16,21H,4,7-10H2,1-3H3 |
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InChI Key | ALEQYCIAROKCCP-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 naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four 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 | Naphthofurans |
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Sub Class | Not Available |
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Direct Parent | Naphthofurans |
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Alternative Parents | |
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Substituents | - Naphthofuran
- Tetrahydrofuran
- Alpha-hydroxy ketone
- Ketone
- Hemiacetal
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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