| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 02:33:26 UTC |
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| Updated at | 2022-09-07 02:33:27 UTC |
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| NP-MRD ID | NP0242268 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 6,7-dihydroxy-5-imino-2,3,3-trimethyl-4-oxo-2h-naphtho[1,2-b]furan-9-carbaldehyde |
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| Description | 6,7-Dihydroxy-5-imino-2,3,3-trimethyl-4-oxo-2H,3H,4H,5H-naphtho[1,2-b]furan-9-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. 6,7-dihydroxy-5-imino-2,3,3-trimethyl-4-oxo-2h-naphtho[1,2-b]furan-9-carbaldehyde is found in Neosetophoma cerealis. Based on a literature review very few articles have been published on 6,7-dihydroxy-5-imino-2,3,3-trimethyl-4-oxo-2H,3H,4H,5H-naphtho[1,2-b]furan-9-carbaldehyde. |
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| Structure | CC1OC2=C(C(=O)C(=N)C3=C(O)C(O)=CC(C=O)=C23)C1(C)C InChI=1S/C16H15NO5/c1-6-16(2,3)11-14(21)12(17)10-9(15(11)22-6)7(5-18)4-8(19)13(10)20/h4-6,17,19-20H,1-3H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C16H15NO5 |
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| Average Mass | 301.2980 Da |
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| Monoisotopic Mass | 301.09502 Da |
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| IUPAC Name | 6,7-dihydroxy-5-imino-2,3,3-trimethyl-4-oxo-2H,3H,4H,5H-naphtho[1,2-b]furan-9-carbaldehyde |
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| Traditional Name | 6,7-dihydroxy-5-imino-2,3,3-trimethyl-4-oxo-2H-naphtho[1,2-b]furan-9-carbaldehyde |
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| CAS Registry Number | Not Available |
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| SMILES | CC1OC2=C(C(=O)C(=N)C3=C(O)C(O)=CC(C=O)=C23)C1(C)C |
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| InChI Identifier | InChI=1S/C16H15NO5/c1-6-16(2,3)11-14(21)12(17)10-9(15(11)22-6)7(5-18)4-8(19)13(10)20/h4-6,17,19-20H,1-3H3 |
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| InChI Key | LCSBVTRDUJHTLY-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
- Naphthalene
- O-quinonimine
- Quinonimine
- 1-hydroxy-2-unsubstituted benzenoid
- Aryl-aldehyde
- Benzenoid
- Dihydrofuran
- Vinylogous ester
- Ketimine
- Ketone
- Oxacycle
- Organonitrogen compound
- Aldehyde
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Imine
- Organic nitrogen compound
- 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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