Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 07:36:11 UTC |
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Updated at | 2022-09-12 07:36:11 UTC |
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NP-MRD ID | NP0326229 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {3b,6,6-trimethyl-11-oxo-4h,5h,5ah,7h,8h,9h,9bh,10h-phenanthro[1,2-b]furan-9a-yl}methyl acetate |
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Description | {6,6,10-Trimethyl-16-oxo-12-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-11(15),13-dien-2-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. {3b,6,6-trimethyl-11-oxo-4h,5h,5ah,7h,8h,9h,9bh,10h-phenanthro[1,2-b]furan-9a-yl}methyl acetate is found in Cadlina luteomarginata. Based on a literature review very few articles have been published on {6,6,10-trimethyl-16-oxo-12-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-11(15),13-dien-2-yl}methyl acetate. |
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Structure | CC(=O)OCC12CCCC(C)(C)C1CCC1(C)C2CC(=O)C2=C1OC=C2 InChI=1S/C22H30O4/c1-14(23)26-13-22-9-5-8-20(2,3)17(22)6-10-21(4)18(22)12-16(24)15-7-11-25-19(15)21/h7,11,17-18H,5-6,8-10,12-13H2,1-4H3 |
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Synonyms | Value | Source |
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{6,6,10-trimethyl-16-oxo-12-oxatetracyclo[8.7.0.0,.0,]heptadeca-11(15),13-dien-2-yl}methyl acetic acid | Generator |
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Chemical Formula | C22H30O4 |
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Average Mass | 358.4780 Da |
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Monoisotopic Mass | 358.21441 Da |
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IUPAC Name | {6,6,10-trimethyl-16-oxo-12-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-11(15),13-dien-2-yl}methyl acetate |
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Traditional Name | {6,6,10-trimethyl-16-oxo-12-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-11(15),13-dien-2-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC12CCCC(C)(C)C1CCC1(C)C2CC(=O)C2=C1OC=C2 |
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InChI Identifier | InChI=1S/C22H30O4/c1-14(23)26-13-22-9-5-8-20(2,3)17(22)6-10-21(4)18(22)12-16(24)15-7-11-25-19(15)21/h7,11,17-18H,5-6,8-10,12-13H2,1-4H3 |
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InChI Key | PDBNIQRPWFTLNF-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 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
- Benzofuran
- Aryl ketone
- Aryl alkyl ketone
- Furan
- Heteroaromatic compound
- Carboxylic acid ester
- Ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Oxacycle
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- 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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