Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-04-28 11:07:12 UTC |
---|
Updated at | 2022-04-28 11:07:13 UTC |
---|
NP-MRD ID | NP0066890 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 22-Oxokopsan |
---|
Description | (1R,2S,3R,11R,12R,14R)-10,16-diazaheptacyclo[9.8.2.1¹,¹².0²,¹⁶.0³,¹¹.0³,¹⁴.0⁴,⁹]Docosa-4,6,8-trien-13-one belongs to the class of organic compounds known as aspidofractine alkaloids. These are alkaloids with a structure that is based on the hexacyclic aspidofractine core. These compounds are related to the Aspidosperma group by formation of a C-2 to C-18 bond. 22-Oxokopsan is found in Aspidosperma duckei, Aspidosperma macrocarpon, Kopsia arborea, Kopsia fruticosa, Kopsia hainanensis, Kopsia officinalis and Vinca erecta Rgl.et Schmalh.. Based on a literature review very few articles have been published on (1R,2S,3R,11R,12R,14R)-10,16-diazaheptacyclo[9.8.2.1¹,¹².0²,¹⁶.0³,¹¹.0³,¹⁴.0⁴,⁹]Docosa-4,6,8-trien-13-one. |
---|
Structure | O=C1[C@H]2CN3CCC[C@]45CC[C@@]6(NC7=CC=CC=C7[C@@]26[C@@H]34)[C@H]1C5 InChI=1S/C20H22N2O/c23-16-13-10-18-6-3-9-22-11-14(16)20(17(18)22)12-4-1-2-5-15(12)21-19(13,20)8-7-18/h1-2,4-5,13-14,17,21H,3,6-11H2/t13-,14+,17-,18+,19+,20-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C20H22N2O |
---|
Average Mass | 306.4090 Da |
---|
Monoisotopic Mass | 306.17321 Da |
---|
IUPAC Name | (1R,2S,3R,11R,12R,14R)-10,16-diazaheptacyclo[9.8.2.1^{1,12}.0^{2,16}.0^{3,11}.0^{3,14}.0^{4,9}]docosa-4,6,8-trien-13-one |
---|
Traditional Name | (1R,2S,3R,11R,12R,14R)-10,16-diazaheptacyclo[9.8.2.1^{1,12}.0^{2,16}.0^{3,11}.0^{3,14}.0^{4,9}]docosa-4,6,8-trien-13-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | O=C1[C@H]2CN3CCC[C@]45CC[C@@]6(NC7=CC=CC=C7[C@@]26[C@@H]34)[C@H]1C5 |
---|
InChI Identifier | InChI=1S/C20H22N2O/c23-16-13-10-18-6-3-9-22-11-14(16)20(17(18)22)12-4-1-2-5-15(12)21-19(13,20)8-7-18/h1-2,4-5,13-14,17,21H,3,6-11H2/t13-,14+,17-,18+,19+,20-/m0/s1 |
---|
InChI Key | RFDVSXYPLPEIGZ-ZLARMEDBSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
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 |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as aspidofractine alkaloids. These are alkaloids with a structure that is based on the hexacyclic aspidofractine core. These compounds are related to the Aspidosperma group by formation of a C-2 to C-18 bond. |
---|
Kingdom | Organic compounds |
---|
Super Class | Alkaloids and derivatives |
---|
Class | Aspidofractine alkaloids |
---|
Sub Class | Not Available |
---|
Direct Parent | Aspidofractine alkaloids |
---|
Alternative Parents | |
---|
Substituents | - Aspidofractine skeleton
- Aspidosperma alkaloid
- Carbazole
- 2,3-cyclopentanoindoline
- Azaspirodecane
- Quinolidine
- Indole or derivatives
- Dihydroindole
- Indolizidine
- Secondary aliphatic/aromatic amine
- Aralkylamine
- Benzenoid
- N-alkylpyrrolidine
- Piperidine
- Pyrrolidine
- Tertiary aliphatic amine
- Tertiary amine
- Ketone
- Organoheterocyclic compound
- Secondary amine
- Azacycle
- Hydrocarbon derivative
- Organic nitrogen compound
- Amine
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|