| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-06 13:51:23 UTC |
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| Updated at | 2022-09-06 13:51:23 UTC |
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| NP-MRD ID | NP0232576 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 8,9-dihydroxy-3-methoxy-,,2,3,4,11-hexahydro-h-5a-azatetraphen-6-one |
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| Description | 8,9-Dihydroxy-3-methoxy-,,,2,3,4,6,11-octahydro-5a-azatetraphen-6-one belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. 8,9-dihydroxy-3-methoxy-,,2,3,4,11-hexahydro-h-5a-azatetraphen-6-one is found in Cocculus hirsutus. Based on a literature review very few articles have been published on 8,9-dihydroxy-3-methoxy-,,,2,3,4,6,11-octahydro-5a-azatetraphen-6-one. |
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| Structure | COC1CC=C2CCCN3C(=O)C4=CC(O)=C(O)C=C4CC23C1 InChI=1S/C18H21NO4/c1-23-13-5-4-12-3-2-6-19-17(22)14-8-16(21)15(20)7-11(14)9-18(12,19)10-13/h4,7-8,13,20-21H,2-3,5-6,9-10H2,1H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C18H21NO4 |
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| Average Mass | 315.3690 Da |
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| Monoisotopic Mass | 315.14706 Da |
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| IUPAC Name | 8,9-dihydroxy-3-methoxy-,,,2,3,4,6,11-octahydro-5a-azatetraphen-6-one |
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| Traditional Name | 8,9-dihydroxy-3-methoxy-,,2,3,4,11-hexahydro-H-5a-azatetraphen-6-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1CC=C2CCCN3C(=O)C4=CC(O)=C(O)C=C4CC23C1 |
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| InChI Identifier | InChI=1S/C18H21NO4/c1-23-13-5-4-12-3-2-6-19-17(22)14-8-16(21)15(20)7-11(14)9-18(12,19)10-13/h4,7-8,13,20-21H,2-3,5-6,9-10H2,1H3 |
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| InChI Key | WXHIBTLDYRFPKW-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 isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. |
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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 | Isoquinolones and derivatives |
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| Direct Parent | Isoquinolones and derivatives |
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| Alternative Parents | |
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| Substituents | - Isoquinolone
- Tetrahydroisoquinoline
- 1-hydroxy-2-unsubstituted benzenoid
- Piperidine
- Benzenoid
- Tertiary carboxylic acid amide
- Lactam
- Carboxamide group
- Azacycle
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- 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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