Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 22:48:58 UTC |
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Updated at | 2022-09-06 22:48:58 UTC |
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NP-MRD ID | NP0239256 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3ar,9s,9ar,9bs)-3a-hydroxy-3,9,9a-trimethyl-7h,8h,9h,9bh-naphtho[1,2-b]furan-4,6-dione |
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Description | 3A,7,8,9,9a,9bbeta-Hexahydro-3abeta-hydroxy-3,9alpha,9aalpha-trimethylnaphtho[1,2-b]furan-4,6-dione 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. (3ar,9s,9ar,9bs)-3a-hydroxy-3,9,9a-trimethyl-7h,8h,9h,9bh-naphtho[1,2-b]furan-4,6-dione is found in Ligularia veitchiana. Based on a literature review very few articles have been published on 3a,7,8,9,9a,9bbeta-Hexahydro-3abeta-hydroxy-3,9alpha,9aalpha-trimethylnaphtho[1,2-b]furan-4,6-dione. |
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Structure | C[C@H]1CCC(=O)C2=CC(=O)[C@]3(O)[C@@H](OC=C3C)[C@]12C InChI=1S/C15H18O4/c1-8-4-5-11(16)10-6-12(17)15(18)9(2)7-19-13(15)14(8,10)3/h6-8,13,18H,4-5H2,1-3H3/t8-,13-,14+,15-/m0/s1 |
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Synonyms | Value | Source |
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3a,7,8,9,9a,9Bbeta-hexahydro-3abeta-hydroxy-3,9a,9aalpha-trimethylnaphtho[1,2-b]furan-4,6-dione | Generator | 3a,7,8,9,9a,9Bbeta-hexahydro-3abeta-hydroxy-3,9α,9aalpha-trimethylnaphtho[1,2-b]furan-4,6-dione | Generator |
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Chemical Formula | C15H18O4 |
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Average Mass | 262.3050 Da |
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Monoisotopic Mass | 262.12051 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1CCC(=O)C2=CC(=O)[C@]3(O)[C@@H](OC=C3C)[C@]12C |
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InChI Identifier | InChI=1S/C15H18O4/c1-8-4-5-11(16)10-6-12(17)15(18)9(2)7-19-13(15)14(8,10)3/h6-8,13,18H,4-5H2,1-3H3/t8-,13-,14+,15-/m0/s1 |
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InChI Key | MAPXUNQSUZDJSL-GQPBWUKJSA-N |
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Experimental Spectra |
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| Not Available |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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
- Cyclohexenone
- Tertiary alcohol
- Dihydrofuran
- Ketone
- Oxacycle
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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