Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:57:03 UTC |
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Updated at | 2021-06-30 00:19:21 UTC |
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NP-MRD ID | NP0043584 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-chloro-(1-deoxo-10,11-dihydro)huperzinine |
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Provided By | JEOL Database |
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Description | (1R,9R,13R)-5-chloro-13-ethenyl-N,N,11-trimethyl-6-azatricyclo[7.3.1.0²,⁷]Trideca-2(7),3,5,10-tetraen-1-amine belongs to the class of organic compounds known as 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position by a halogen atom. 1-chloro-(1-deoxo-10,11-dihydro)huperzinine is found in Lycopodiastrum casuarinoides. It was first documented in 2013 (Tang, Y., et al.). Based on a literature review very few articles have been published on (1R,9R,13R)-5-chloro-13-ethenyl-N,N,11-trimethyl-6-azatricyclo[7.3.1.0²,⁷]Trideca-2(7),3,5,10-tetraen-1-amine. |
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Structure | [H]C([H])=C([H])[C@]1([H])[C@@]2([H])C([H])=C(C([H])([H])[H])C([H])([H])[C@]1(N(C([H])([H])[H])C([H])([H])[H])C1=C(N=C(Cl)C([H])=C1[H])C2([H])[H] InChI=1S/C17H21ClN2/c1-5-13-12-8-11(2)10-17(13,20(3)4)14-6-7-16(18)19-15(14)9-12/h5-8,12-13H,1,9-10H2,2-4H3/t12-,13+,17+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C17H21ClN2 |
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Average Mass | 288.8200 Da |
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Monoisotopic Mass | 288.13933 Da |
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IUPAC Name | (1R,9R,13R)-5-chloro-13-ethenyl-N,N,11-trimethyl-6-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5,10-tetraen-1-amine |
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Traditional Name | (1R,9R,13R)-5-chloro-13-ethenyl-N,N,11-trimethyl-6-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5,10-tetraen-1-amine |
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CAS Registry Number | Not Available |
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SMILES | [H]C([H])=C([H])[C@]1([H])[C@@]2([H])C([H])=C(C([H])([H])[H])C([H])([H])[C@]1(N(C([H])([H])[H])C([H])([H])[H])C1=C(N=C(Cl)C([H])=C1[H])C2([H])[H] |
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InChI Identifier | InChI=1S/C17H21ClN2/c1-5-13-12-8-11(2)10-17(13,20(3)4)14-6-7-16(18)19-15(14)9-12/h5-8,12-13H,1,9-10H2,2-4H3/t12-,13+,17+/m0/s1 |
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InChI Key | QYMWDGVSRSEZKZ-OGHNNQOOSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | 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 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position by a halogen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyridines and derivatives |
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Sub Class | Halopyridines |
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Direct Parent | 2-halopyridines |
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Alternative Parents | |
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Substituents | - 2-halopyridine
- Aralkylamine
- Aryl halide
- Aryl chloride
- Heteroaromatic compound
- Tertiary aliphatic amine
- Tertiary amine
- Azacycle
- Organic nitrogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Organochloride
- Organohalogen 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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