| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-02 02:04:04 UTC |
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| Updated at | 2022-09-02 02:04:04 UTC |
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| NP-MRD ID | NP0146632 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2,12,14-triene-4,11-dione |
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| Description | 16-Methoxy-5-oxa-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]Heptadeca-2,12,14-triene-4,11-dione belongs to the class of organic compounds known as erythrinanes. These are erythrina alkaloids possessing either a 6-5-6-6-membered indoloisoquinoline core or a derivative thereof. 16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2,12,14-triene-4,11-dione is found in Erythrina berteroana and Erythrina poeppigiana. 16-Methoxy-5-oxa-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]Heptadeca-2,12,14-triene-4,11-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | COC1CC23N(CCC4COC(=O)C=C24)C(=O)C=C3C=C1 InChI=1S/C16H17NO4/c1-20-12-3-2-11-6-14(18)17-5-4-10-9-21-15(19)7-13(10)16(11,17)8-12/h2-3,6-7,10,12H,4-5,8-9H2,1H3 |
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| Synonyms | | Value | Source |
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| 8-oxo-a-Erythroidine | Generator | | 8-oxo-Α-erythroidine | Generator |
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| Chemical Formula | C16H17NO4 |
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| Average Mass | 287.3150 Da |
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| Monoisotopic Mass | 287.11576 Da |
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| IUPAC Name | 16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2,12,14-triene-4,11-dione |
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| Traditional Name | 16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2,12,14-triene-4,11-dione |
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| CAS Registry Number | Not Available |
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| SMILES | COC1CC23N(CCC4COC(=O)C=C24)C(=O)C=C3C=C1 |
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| InChI Identifier | InChI=1S/C16H17NO4/c1-20-12-3-2-11-6-14(18)17-5-4-10-9-21-15(19)7-13(10)16(11,17)8-12/h2-3,6-7,10,12H,4-5,8-9H2,1H3 |
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| InChI Key | NMFUSYUBPJMLRH-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 erythrinanes. These are erythrina alkaloids possessing either a 6-5-6-6-membered indoloisoquinoline core or a derivative thereof. |
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| Kingdom | Organic compounds |
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| Super Class | Alkaloids and derivatives |
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| Class | Erythrina alkaloids |
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| Sub Class | Erythrinanes |
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| Direct Parent | Erythrinanes |
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| Alternative Parents | |
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| Substituents | - Lactonic erythrinane skeleton
- Azaspirodecane
- Indole or derivatives
- Dihydropyranone
- Piperidine
- Pyran
- Pyrroline
- Tertiary carboxylic acid amide
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxamide group
- Carboxylic acid ester
- Lactam
- Lactone
- Organoheterocyclic compound
- Carboxylic acid derivative
- Azacycle
- Dialkyl ether
- Ether
- Oxacycle
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- Organic nitrogen compound
- Organonitrogen 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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