Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 07:30:47 UTC |
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Updated at | 2022-09-12 07:30:47 UTC |
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NP-MRD ID | NP0326178 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4,5,15,16,18-pentamethoxy-19-oxa-10-azatetracyclo[9.8.0.0²,⁷.0¹²,¹⁷]nonadeca-2(7),3,5,12(17),13,15-hexaene |
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Description | 4,5,15,16,18-Pentamethoxy-19-oxa-10-azatetracyclo[9.8.0.0²,⁷.0¹²,¹⁷]Nonadeca-2,4,6,12(17),13,15-hexaene belongs to the class of organic compounds known as rhoeadine alkaloids. These are alkaloids with a structure based on rhoeadine. They usually contain a benzazepine system fused with a six-membered hemiacetal or acetal. 4,5,15,16,18-pentamethoxy-19-oxa-10-azatetracyclo[9.8.0.0²,⁷.0¹²,¹⁷]nonadeca-2(7),3,5,12(17),13,15-hexaene is found in Papaver alpinum, Papaver bracteatum, Papaver nudicaule and Papaver orientale. 4,5,15,16,18-Pentamethoxy-19-oxa-10-azatetracyclo[9.8.0.0²,⁷.0¹²,¹⁷]Nonadeca-2,4,6,12(17),13,15-hexaene is a very strong basic compound (based on its pKa). |
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Structure | COC1OC2C(NCCC3=CC(OC)=C(OC)C=C23)C2=CC=C(OC)C(OC)=C12 InChI=1S/C22H27NO6/c1-24-15-7-6-13-18(21(15)27-4)22(28-5)29-20-14-11-17(26-3)16(25-2)10-12(14)8-9-23-19(13)20/h6-7,10-11,19-20,22-23H,8-9H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C22H27NO6 |
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Average Mass | 401.4590 Da |
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Monoisotopic Mass | 401.18384 Da |
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IUPAC Name | 4,5,15,16,18-pentamethoxy-19-oxa-10-azatetracyclo[9.8.0.0²,⁷.0¹²,¹⁷]nonadeca-2,4,6,12,14,16-hexaene |
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Traditional Name | 4,5,15,16,18-pentamethoxy-19-oxa-10-azatetracyclo[9.8.0.0²,⁷.0¹²,¹⁷]nonadeca-2,4,6,12,14,16-hexaene |
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CAS Registry Number | Not Available |
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SMILES | COC1OC2C(NCCC3=CC(OC)=C(OC)C=C23)C2=CC=C(OC)C(OC)=C12 |
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InChI Identifier | InChI=1S/C22H27NO6/c1-24-15-7-6-13-18(21(15)27-4)22(28-5)29-20-14-11-17(26-3)16(25-2)10-12(14)8-9-23-19(13)20/h6-7,10-11,19-20,22-23H,8-9H2,1-5H3 |
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InChI Key | JZGGRLULXQPDRV-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 rhoeadine alkaloids. These are alkaloids with a structure based on rhoeadine. They usually contain a benzazepine system fused with a six-membered hemiacetal or acetal. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Rhoeadine alkaloids |
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Sub Class | Not Available |
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Direct Parent | Rhoeadine alkaloids |
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Alternative Parents | |
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Substituents | - Rhoeadine-skeleton
- Benzazepine
- Benzopyran
- Isochromane
- 2-benzopyran
- Anisole
- Alkyl aryl ether
- Azepine
- Aralkylamine
- Benzenoid
- Azacycle
- Secondary amine
- Oxacycle
- Ether
- Secondary aliphatic amine
- Acetal
- Organoheterocyclic compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- 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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