Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 16:56:30 UTC |
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Updated at | 2022-09-12 16:56:30 UTC |
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NP-MRD ID | NP0331017 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,16z)-16-ethylidene-2-methylidene-4,14-diazatetracyclo[12.2.2.0³,¹¹.0⁵,¹⁰]octadeca-3(11),5,7,9-tetraen-1-ol |
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Description | (1R,16Z)-16-ethylidene-2-methylidene-4,14-diazatetracyclo[12.2.2.0³,¹¹.0⁵,¹⁰]Octadeca-3(11),5,7,9-tetraen-1-ol belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton. Based on a literature review very few articles have been published on (1R,16Z)-16-ethylidene-2-methylidene-4,14-diazatetracyclo[12.2.2.0³,¹¹.0⁵,¹⁰]Octadeca-3(11),5,7,9-tetraen-1-ol. |
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Structure | C\C=C1\CN2CC[C@]1(O)C(=C)C1=C(CC2)C2=CC=CC=C2N1 InChI=1S/C19H22N2O/c1-3-14-12-21-10-8-16-15-6-4-5-7-17(15)20-18(16)13(2)19(14,22)9-11-21/h3-7,20,22H,2,8-12H2,1H3/b14-3-/t19-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C19H22N2O |
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Average Mass | 294.3980 Da |
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Monoisotopic Mass | 294.17321 Da |
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IUPAC Name | (1R,16Z)-16-ethylidene-2-methylidene-4,14-diazatetracyclo[12.2.2.0^{3,11}.0^{5,10}]octadeca-3(11),5,7,9-tetraen-1-ol |
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Traditional Name | (1R,16Z)-16-ethylidene-2-methylidene-4,14-diazatetracyclo[12.2.2.0^{3,11}.0^{5,10}]octadeca-3(11),5,7,9-tetraen-1-ol |
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CAS Registry Number | Not Available |
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SMILES | C\C=C1\CN2CC[C@]1(O)C(=C)C1=C(CC2)C2=CC=CC=C2N1 |
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InChI Identifier | InChI=1S/C19H22N2O/c1-3-14-12-21-10-8-16-15-6-4-5-7-17(15)20-18(16)13(2)19(14,22)9-11-21/h3-7,20,22H,2,8-12H2,1H3/b14-3-/t19-/m0/s1 |
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InChI Key | KSJURXGTMGUWGP-ISTPBYILSA-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 strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Strychnos alkaloids |
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Sub Class | Not Available |
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Direct Parent | Strychnos alkaloids |
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Alternative Parents | |
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Substituents | - Stemmadenine-skeleton
- 3-alkylindole
- Indole
- Indole or derivatives
- Aralkylamine
- Piperidine
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Tertiary alcohol
- Tertiary amine
- Tertiary aliphatic amine
- Organoheterocyclic compound
- Azacycle
- Hydrocarbon derivative
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Alcohol
- 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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