| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-04 23:21:07 UTC |
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| Updated at | 2022-09-04 23:21:08 UTC |
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| NP-MRD ID | NP0203800 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3,6a-dihydroxy-7,7-dimethyl-1-oxo-3h,3ah,6h,8h,9h,10h-naphtho[4,4a-c]furan-4-carbaldehyde |
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| Description | 3,6A-dihydroxy-7,7-dimethyl-1-oxo-1H,3H,6H,6aH,7H,8H,9H,10H,10bH-naphtho[4,4a-c]furan-4-carbaldehyde 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. Based on a literature review very few articles have been published on 3,6a-dihydroxy-7,7-dimethyl-1-oxo-1H,3H,6H,6aH,7H,8H,9H,10H,10bH-naphtho[4,4a-c]furan-4-carbaldehyde. |
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| Structure | CC1(C)CCCC23C(C(O)OC2=O)C(C=O)=CCC13O InChI=1S/C15H20O5/c1-13(2)5-3-6-14-10(11(17)20-12(14)18)9(8-16)4-7-15(13,14)19/h4,8,10-11,17,19H,3,5-7H2,1-2H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C15H20O5 |
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| Average Mass | 280.3200 Da |
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| Monoisotopic Mass | 280.13107 Da |
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| IUPAC Name | 3,6a-dihydroxy-7,7-dimethyl-1-oxo-1H,3H,6H,6aH,7H,8H,9H,10H,10bH-naphtho[4,4a-c]furan-4-carbaldehyde |
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| Traditional Name | 3,6a-dihydroxy-7,7-dimethyl-1-oxo-3H,6H,8H,9H,10H,10bH-naphtho[4,4a-c]furan-4-carbaldehyde |
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| CAS Registry Number | Not Available |
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| SMILES | CC1(C)CCCC23C(C(O)OC2=O)C(C=O)=CCC13O |
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| InChI Identifier | InChI=1S/C15H20O5/c1-13(2)5-3-6-14-10(11(17)20-12(14)18)9(8-16)4-7-15(13,14)19/h4,8,10-11,17,19H,3,5-7H2,1-2H3 |
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| InChI Key | NIPAEGROZOLOHL-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
- Gamma butyrolactone
- Cyclic alcohol
- Tertiary alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Hemiacetal
- Lactone
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Oxacycle
- Aldehyde
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- 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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