Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 02:03:33 UTC |
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Updated at | 2022-09-10 02:03:34 UTC |
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NP-MRD ID | NP0293827 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1,5,10,13-tetrahydroxy-8-oxa-4-azatricyclo[7.3.1.0²,⁷]trideca-2(7),3,5-trien-6-yl 2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate |
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Description | 1,5,10,13-Tetrahydroxy-8-oxa-4-azatricyclo[7.3.1.0²,⁷]Trideca-2,4,6-trien-6-yl 2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate belongs to the class of organic compounds known as pyranopyridines. These are polycyclic aromatic compounds containing a pyran ring fused to a pyridine ring. Based on a literature review very few articles have been published on 1,5,10,13-tetrahydroxy-8-oxa-4-azatricyclo[7.3.1.0²,⁷]Trideca-2,4,6-trien-6-yl 2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate. |
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Structure | CC1CCC2C(C1)C=CC(C)C2C(=O)OC1=C(O)N=CC2=C1OC1C(O)CCC2(O)C1O InChI=1S/C24H31NO7/c1-11-3-6-14-13(9-11)5-4-12(2)17(14)23(29)32-20-18-15(10-25-22(20)28)24(30)8-7-16(26)19(31-18)21(24)27/h4-5,10-14,16-17,19,21,26-27,30H,3,6-9H2,1-2H3,(H,25,28) |
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Synonyms | Value | Source |
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1,5,10,13-Tetrahydroxy-8-oxa-4-azatricyclo[7.3.1.0,]trideca-2,4,6-trien-6-yl 2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid | Generator |
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Chemical Formula | C24H31NO7 |
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Average Mass | 445.5120 Da |
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Monoisotopic Mass | 445.21005 Da |
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IUPAC Name | 1,5,10,13-tetrahydroxy-8-oxa-4-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-6-yl 2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate |
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Traditional Name | 1,5,10,13-tetrahydroxy-8-oxa-4-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-6-yl 2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | CC1CCC2C(C1)C=CC(C)C2C(=O)OC1=C(O)N=CC2=C1OC1C(O)CCC2(O)C1O |
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InChI Identifier | InChI=1S/C24H31NO7/c1-11-3-6-14-13(9-11)5-4-12(2)17(14)23(29)32-20-18-15(10-25-22(20)28)24(30)8-7-16(26)19(31-18)21(24)27/h4-5,10-14,16-17,19,21,26-27,30H,3,6-9H2,1-2H3,(H,25,28) |
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InChI Key | IVQSLLHVPILGQY-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 pyranopyridines. These are polycyclic aromatic compounds containing a pyran ring fused to a pyridine ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyranopyridines |
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Sub Class | Not Available |
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Direct Parent | Pyranopyridines |
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Alternative Parents | |
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Substituents | - Pyranopyridine
- Pyridinone
- Alkyl aryl ether
- Pyridine
- Heteroaromatic compound
- Vinylogous ester
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Lactam
- Carboxylic acid ester
- Oxacycle
- Azacycle
- Polyol
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Alcohol
- 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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