Record Information |
---|
Version | 1.0 |
---|
Created at | 2021-06-19 17:33:59 UTC |
---|
Updated at | 2021-06-29 23:50:24 UTC |
---|
NP-MRD ID | NP0025438 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Voastrictine |
---|
Provided By | JEOL Database |
---|
Description | (1S,12S,13E,18S)-13-ethylidene-9,15-diazapentacyclo[10.5.2.0²,¹¹.0³,⁸.0¹⁵,¹⁸]Nonadeca-2(11),3,5,7,9-pentaen-1-ol belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included. Voastrictine is found in Tabernaemontana divaricata and Tabernaemontana. It was first documented in 2001 (Kam, T.-S., et al.). Based on a literature review very few articles have been published on (1S,12S,13E,18S)-13-ethylidene-9,15-diazapentacyclo[10.5.2.0²,¹¹.0³,⁸.0¹⁵,¹⁸]Nonadeca-2(11),3,5,7,9-pentaen-1-ol. |
---|
Structure | [H]O[C@]12C3=C4C([H])=C([H])C([H])=C([H])C4=NC([H])=C3[C@]3([H])\C(=C(\[H])C([H])([H])[H])C([H])([H])N(C([H])([H])C1([H])[H])[C@@]2([H])C3([H])[H] InChI=1S/C19H20N2O/c1-2-12-11-21-8-7-19(22)17(21)9-14(12)15-10-20-16-6-4-3-5-13(16)18(15)19/h2-6,10,14,17,22H,7-9,11H2,1H3/b12-2-/t14-,17-,19+/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C19H20N2O |
---|
Average Mass | 292.3820 Da |
---|
Monoisotopic Mass | 292.15756 Da |
---|
IUPAC Name | (1S,12S,13E,18S)-13-ethylidene-9,15-diazapentacyclo[10.5.2.0^{2,11}.0^{3,8}.0^{15,18}]nonadeca-2,4,6,8,10-pentaen-1-ol |
---|
Traditional Name | (1S,12S,13E,18S)-13-ethylidene-9,15-diazapentacyclo[10.5.2.0^{2,11}.0^{3,8}.0^{15,18}]nonadeca-2,4,6,8,10-pentaen-1-ol |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H]O[C@]12C3=C4C([H])=C([H])C([H])=C([H])C4=NC([H])=C3[C@]3([H])\C(=C(\[H])C([H])([H])[H])C([H])([H])N(C([H])([H])C1([H])[H])[C@@]2([H])C3([H])[H] |
---|
InChI Identifier | InChI=1S/C19H20N2O/c1-2-12-11-21-8-7-19(22)17(21)9-14(12)15-10-20-16-6-4-3-5-13(16)18(15)19/h2-6,10,14,17,22H,7-9,11H2,1H3/b12-2-/t14-,17-,19+/m0/s1 |
---|
InChI Key | ZDKCWAXXBACWIF-YAAMYHPNSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Quinolines and derivatives |
---|
Sub Class | Benzoquinolines |
---|
Direct Parent | Phenanthridines and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Phenanthridine
- Indole or derivatives
- Indolizidine
- Aralkylamine
- Piperidine
- Benzenoid
- N-alkylpyrrolidine
- Pyridine
- Heteroaromatic compound
- Tertiary alcohol
- Pyrrolidine
- 1,2-aminoalcohol
- Tertiary aliphatic amine
- Tertiary amine
- Azacycle
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Alcohol
- Organic nitrogen 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 | |
---|