| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-04 18:03:03 UTC |
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| Updated at | 2022-09-04 18:03:03 UTC |
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| NP-MRD ID | NP0199412 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,10s,12s,13e,18r)-13-ethylidene-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵]octadeca-2,4,6,8-tetraene-18-carbaldehyde |
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| Description | (1R,10S,12S,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵]Octadeca-2,4,6,8-tetraene-18-carbaldehyde belongs to the class of organic compounds known as akuammilan and related alkaloids. These are alkaloids with a structure based on either the akuammilan skeleton. The ring system in this group is formed from a precursor of the corynantheine type by bond formation between C-16 and C-7. Variations in this subgroup include, among others, alkaloids derived by C-3 to N-4 bond fission, as well as alkaloids in which the N-4 to C-5 bond in the Akuammiline skeleton has been severed. (1r,10s,12s,13e,18r)-13-ethylidene-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵]octadeca-2,4,6,8-tetraene-18-carbaldehyde is found in Kopsia arborea. Based on a literature review very few articles have been published on (1R,10S,12S,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵]Octadeca-2,4,6,8-tetraene-18-carbaldehyde. |
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| Structure | C\C=C1\CN2CC[C@]34[C@H](C=O)[C@@H]1C[C@H]2C3=NC1=CC=CC=C41 InChI=1S/C19H20N2O/c1-2-12-10-21-8-7-19-14-5-3-4-6-16(14)20-18(19)17(21)9-13(12)15(19)11-22/h2-6,11,13,15,17H,7-10H2,1H3/b12-2-/t13-,15-,17+,19+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C19H20N2O |
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| Average Mass | 292.3820 Da |
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| Monoisotopic Mass | 292.15756 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | C\C=C1\CN2CC[C@]34[C@H](C=O)[C@@H]1C[C@H]2C3=NC1=CC=CC=C41 |
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| InChI Identifier | InChI=1S/C19H20N2O/c1-2-12-10-21-8-7-19-14-5-3-4-6-16(14)20-18(19)17(21)9-13(12)15(19)11-22/h2-6,11,13,15,17H,7-10H2,1H3/b12-2-/t13-,15-,17+,19+/m1/s1 |
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| InChI Key | CDQVTPAIXDKASQ-SHWFNUFLSA-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 akuammilan and related alkaloids. These are alkaloids with a structure based on either the akuammilan skeleton. The ring system in this group is formed from a precursor of the corynantheine type by bond formation between C-16 and C-7. Variations in this subgroup include, among others, alkaloids derived by C-3 to N-4 bond fission, as well as alkaloids in which the N-4 to C-5 bond in the Akuammiline skeleton has been severed. |
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| Kingdom | Organic compounds |
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| Super Class | Alkaloids and derivatives |
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| Class | Akuammilan and related alkaloids |
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| Sub Class | Not Available |
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| Direct Parent | Akuammilan and related alkaloids |
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| Alternative Parents | |
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| Substituents | - Akuammilan skeleton
- Quinolizidine
- 3-alkylindole
- Indole or derivatives
- Aralkylamine
- Piperidine
- Benzenoid
- Ketimine
- Tertiary aliphatic amine
- Tertiary amine
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Azacycle
- Aldehyde
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organic oxygen compound
- Imine
- Carbonyl group
- Amine
- Organic nitrogen 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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