Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 00:15:26 UTC |
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Updated at | 2022-09-06 00:15:27 UTC |
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NP-MRD ID | NP0222424 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-(acetyloxy)-3a,4-dimethyl-2,8-dioxo-hexahydrospiro[naphtho[4a,4-b]furan-7,2'-oxiran]-6a-ylmethyl acetate |
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Description | [6-(Acetyloxy)-4,10b-dimethyl-2,8-dioxo-decahydrospiro[naphtho[4a,4-b]furan-7,2'-oxirane]-6a-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. 6-(acetyloxy)-3a,4-dimethyl-2,8-dioxo-hexahydrospiro[naphtho[4a,4-b]furan-7,2'-oxiran]-6a-ylmethyl acetate is found in Teucrium oliverianum. [6-(Acetyloxy)-4,10b-dimethyl-2,8-dioxo-decahydrospiro[naphtho[4a,4-b]furan-7,2'-oxirane]-6a-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1CC(OC(C)=O)C2(COC(C)=O)C3(CO3)C(=O)CCC22OC(=O)CC12C InChI=1S/C20H26O8/c1-11-7-15(27-13(3)22)18(9-25-12(2)21)19(10-26-19)14(23)5-6-20(18)17(11,4)8-16(24)28-20/h11,15H,5-10H2,1-4H3 |
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Synonyms | Value | Source |
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[6-(Acetyloxy)-4,10b-dimethyl-2,8-dioxo-decahydrospiro[naphtho[4a,4-b]furan-7,2'-oxirane]-6a-yl]methyl acetic acid | Generator |
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Chemical Formula | C20H26O8 |
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Average Mass | 394.4200 Da |
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Monoisotopic Mass | 394.16277 Da |
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IUPAC Name | [6-(acetyloxy)-4,10b-dimethyl-2,8-dioxo-decahydrospiro[naphtho[4a,4-b]furan-7,2'-oxirane]-6a-yl]methyl acetate |
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Traditional Name | 6-(acetyloxy)-4,10b-dimethyl-2,8-dioxo-hexahydrospiro[naphtho[4a,4-b]furan-7,2'-oxirane]-6a-ylmethyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC1CC(OC(C)=O)C2(COC(C)=O)C3(CO3)C(=O)CCC22OC(=O)CC12C |
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InChI Identifier | InChI=1S/C20H26O8/c1-11-7-15(27-13(3)22)18(9-25-12(2)21)19(10-26-19)14(23)5-6-20(18)17(11,4)8-16(24)28-20/h11,15H,5-10H2,1-4H3 |
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InChI Key | SOVMOAUIQZAWBW-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
- Tricarboxylic acid or derivatives
- Gamma butyrolactone
- Tetrahydrofuran
- Carboxylic acid ester
- Ketone
- Lactone
- Carboxylic acid derivative
- Ether
- Oxirane
- Dialkyl ether
- Oxacycle
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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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