Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 05:54:18 UTC |
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Updated at | 2022-09-08 05:54:18 UTC |
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NP-MRD ID | NP0262895 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4,5,14-trimethoxy-9λ⁵-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2(7),3,5,8,12,14-heptaen-9-ylium |
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Description | 4,5,14-Trimethoxy-9λ⁵-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]Hexadeca-1(16),2,4,6,8,12,14-heptaen-9-ylium belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included. 4,5,14-trimethoxy-9λ⁵-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2(7),3,5,8,12,14-heptaen-9-ylium is found in Narcissus tortuosus and Seseli tortuosum. 4,5,14-Trimethoxy-9λ⁵-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]Hexadeca-1(16),2,4,6,8,12,14-heptaen-9-ylium is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC2=C3C(=C1)C1=CC(OC)=C(OC)C=C1C=[N+]3CC2 InChI=1S/C18H18NO3/c1-20-13-6-11-4-5-19-10-12-7-16(21-2)17(22-3)9-14(12)15(8-13)18(11)19/h6-10H,4-5H2,1-3H3/q+1 |
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Synonyms | Not Available |
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Chemical Formula | C18H18NO3 |
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Average Mass | 296.3450 Da |
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Monoisotopic Mass | 296.12812 Da |
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IUPAC Name | 4,5,14-trimethoxy-9λ⁵-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-9-ylium |
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Traditional Name | 4,5,14-trimethoxy-9λ⁵-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-9-ylium |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C3C(=C1)C1=CC(OC)=C(OC)C=C1C=[N+]3CC2 |
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InChI Identifier | InChI=1S/C18H18NO3/c1-20-13-6-11-4-5-19-10-12-7-16(21-2)17(22-3)9-14(12)15(8-13)18(11)19/h6-10H,4-5H2,1-3H3/q+1 |
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InChI Key | ZHPPJUUSHATRPV-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 phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Quinolines and derivatives |
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Sub Class | Benzoquinolines |
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Direct Parent | Phenanthridines and derivatives |
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Alternative Parents | |
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Substituents | - Phenanthridine
- Isoquinoline
- Indole or derivatives
- Anisole
- Alkyl aryl ether
- Pyridine
- Pyridinium
- Benzenoid
- Heteroaromatic compound
- Ether
- Azacycle
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic cation
- 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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