Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 00:04:58 UTC |
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Updated at | 2022-09-10 00:04:58 UTC |
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NP-MRD ID | NP0292516 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (4r,4ar,6ar,7r,10ar)-4-(furan-3-yl)-4a,7-dimethyl-4h,5h,6h,6ah,7h,9h,10h,10ah-cyclohexa[f]isochromene-2,8-dione |
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Description | (4R,4aR,6aR,7R,10aR)-4-(furan-3-yl)-4a,7-dimethyl-2H,4H,4aH,5H,6H,6aH,7H,8H,9H,10H,10aH-cyclohexa[f]isochromene-2,8-dione belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (4r,4ar,6ar,7r,10ar)-4-(furan-3-yl)-4a,7-dimethyl-4h,5h,6h,6ah,7h,9h,10h,10ah-cyclohexa[f]isochromene-2,8-dione is found in Cedrela odorata. Based on a literature review very few articles have been published on (4R,4aR,6aR,7R,10aR)-4-(furan-3-yl)-4a,7-dimethyl-2H,4H,4aH,5H,6H,6aH,7H,8H,9H,10H,10aH-cyclohexa[f]isochromene-2,8-dione. |
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Structure | C[C@@H]1[C@@H]2CC[C@@]3(C)[C@@H](OC(=O)C=C3[C@@H]2CCC1=O)C1=COC=C1 InChI=1S/C19H22O4/c1-11-13-5-7-19(2)15(14(13)3-4-16(11)20)9-17(21)23-18(19)12-6-8-22-10-12/h6,8-11,13-14,18H,3-5,7H2,1-2H3/t11-,13+,14-,18+,19-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C19H22O4 |
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Average Mass | 314.3810 Da |
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Monoisotopic Mass | 314.15181 Da |
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IUPAC Name | (4R,4aR,6aR,7R,10aR)-4-(furan-3-yl)-4a,7-dimethyl-2H,4H,4aH,5H,6H,6aH,7H,8H,9H,10H,10aH-cyclohexa[f]isochromene-2,8-dione |
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Traditional Name | (4R,4aR,6aR,7R,10aR)-4-(furan-3-yl)-4a,7-dimethyl-4H,5H,6H,6aH,7H,9H,10H,10aH-cyclohexa[f]isochromene-2,8-dione |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1[C@@H]2CC[C@@]3(C)[C@@H](OC(=O)C=C3[C@@H]2CCC1=O)C1=COC=C1 |
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InChI Identifier | InChI=1S/C19H22O4/c1-11-13-5-7-19(2)15(14(13)3-4-16(11)20)9-17(21)23-18(19)12-6-8-22-10-12/h6,8-11,13-14,18H,3-5,7H2,1-2H3/t11-,13+,14-,18+,19-/m1/s1 |
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InChI Key | ZVOSNTPXWLRWJG-YEKYJYDZSA-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 naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five 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 | Naphthopyrans |
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Sub Class | Not Available |
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Direct Parent | Naphthopyrans |
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Alternative Parents | |
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Substituents | - Naphthopyran
- Naphthalene
- Dihydropyranone
- Pyran
- Furan
- Heteroaromatic compound
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Lactone
- Ketone
- Cyclic ketone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Oxacycle
- Carbonyl group
- 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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