| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 11:54:22 UTC |
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| Updated at | 2022-04-28 11:54:22 UTC |
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| NP-MRD ID | NP0067314 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Zeraconine |
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| Description | Corifine belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12. Zeraconine is found in Aconitum zeravchanicum. Based on a literature review very few articles have been published on Corifine. |
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| Structure | CN(C)CCC1=CC=C(OCC2=C[C@]34C[C@H]5[C@@H]6[C@@]7(C)CN5[C@@H]5[C@H]3C[C@H]2C[C@H]4[C@]65CCC7)C=C1 InChI=1S/C30H40N2O/c1-28-10-4-11-30-25-14-20-13-23-27(30)32(18-28)24(26(28)30)16-29(23,25)15-21(20)17-33-22-7-5-19(6-8-22)9-12-31(2)3/h5-8,15,20,23-27H,4,9-14,16-18H2,1-3H3/t20-,23+,24-,25+,26+,27+,28+,29-,30+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C30H40N2O |
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| Average Mass | 444.6630 Da |
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| Monoisotopic Mass | 444.31406 Da |
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| IUPAC Name | dimethyl[2-(4-{[(1R,5S,8R,9S,11R,14S,16S,17R,18R)-5-methyl-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadec-12-en-12-yl]methoxy}phenyl)ethyl]amine |
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| Traditional Name | dimethyl[2-(4-{[(1R,5S,8R,9S,11R,14S,16S,17R,18R)-5-methyl-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadec-12-en-12-yl]methoxy}phenyl)ethyl]amine |
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| CAS Registry Number | Not Available |
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| SMILES | CN(C)CCC1=CC=C(OCC2=C[C@]34C[C@H]5[C@@H]6[C@@]7(C)CN5[C@@H]5[C@H]3C[C@H]2C[C@H]4[C@]65CCC7)C=C1 |
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| InChI Identifier | InChI=1S/C30H40N2O/c1-28-10-4-11-30-25-14-20-13-23-27(30)32(18-28)24(26(28)30)16-29(23,25)15-21(20)17-33-22-7-5-19(6-8-22)9-12-31(2)3/h5-8,15,20,23-27H,4,9-14,16-18H2,1-3H3/t20-,23+,24-,25+,26+,27+,28+,29-,30+/m0/s1 |
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| InChI Key | GWMRACWLCOWLPK-GBUJDFMGSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 | | Species Name | Source | Reference |
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| Aconitum zeravchanicum | Plant | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Prenol lipids |
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| Sub Class | Diterpenoids |
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| Direct Parent | Atisane diterpenoids |
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| Alternative Parents | |
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| Substituents | - Atisane diterpenoid
- Azaspirodecane
- Quinolizidine
- Alkaloid or derivatives
- Indole or derivatives
- Indolizidine
- Isoindoline
- Isoindole or derivatives
- Phenethylamine
- Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Azepane
- Aralkylamine
- Monocyclic benzene moiety
- Benzenoid
- N-alkylpyrrolidine
- Piperidine
- Pyrrolidine
- Tertiary aliphatic amine
- Tertiary amine
- Organoheterocyclic compound
- Ether
- Azacycle
- Organonitrogen compound
- Amine
- Organic nitrogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- 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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