| Record Information |
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| Version | 2.0 |
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| Created at | 2020-12-09 01:25:10 UTC |
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| Updated at | 2021-07-15 16:47:35 UTC |
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| NP-MRD ID | NP0003865 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Scorpinone |
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| Provided By | NPAtlas |
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| Description | 7,9-Dimethoxy-3-methyl-5H,10H-benzo[g]isoquinoline-5,10-dione belongs to the class of organic compounds known as isoquinoline quinones. These are isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton. Scorpinone is found in Unknown-fungus sp. Scorpinone was first documented in 2001 (PMID: 11575971). Based on a literature review very few articles have been published on 7,9-dimethoxy-3-methyl-5H,10H-benzo[g]isoquinoline-5,10-dione. |
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| Structure | [H]C1=C2C(=O)C3=C(OC([H])([H])[H])C([H])=C(OC([H])([H])[H])C([H])=C3C(=O)C2=C([H])C(=N1)C([H])([H])[H] InChI=1S/C16H13NO4/c1-8-4-10-12(7-17-8)16(19)14-11(15(10)18)5-9(20-2)6-13(14)21-3/h4-7H,1-3H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C16H13NO4 |
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| Average Mass | 283.2830 Da |
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| Monoisotopic Mass | 283.08446 Da |
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| IUPAC Name | 7,9-dimethoxy-3-methyl-5H,10H-benzo[g]isoquinoline-5,10-dione |
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| Traditional Name | scorpinone |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC(OC)=C2C(=O)C3=CN=C(C)C=C3C(=O)C2=C1 |
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| InChI Identifier | InChI=1S/C16H13NO4/c1-8-4-10-12(7-17-8)16(19)14-11(15(10)18)5-9(20-2)6-13(14)21-3/h4-7H,1-3H3 |
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| InChI Key | ZEJGLXXBAAPUPK-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 | | Species Name | Source | Reference |
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| Unknown-fungus sp. | NPAtlas | |
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| Species Where Detected | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as isoquinoline quinones. These are isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Isoquinolines and derivatives |
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| Sub Class | Isoquinoline quinones |
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| Direct Parent | Isoquinoline quinones |
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| Alternative Parents | |
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| Substituents | - Isoquinoline quinone
- Naphthalene
- Pyridine carboxylic acid or derivatives
- Anisole
- Phenol ether
- Aryl ketone
- Alkyl aryl ether
- Methylpyridine
- Benzenoid
- Pyridine
- Heteroaromatic compound
- Ketone
- Ether
- Azacycle
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen 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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