Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-05 20:06:20 UTC |
---|
Updated at | 2022-09-05 20:06:20 UTC |
---|
NP-MRD ID | NP0219189 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | n-[3-chloro-2-ethenyl-6-(1h-indol-3-yl)-2-methyl-5-(prop-1-en-2-yl)cyclohexyl]methanimine |
---|
Description | N-[3-chloro-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-(prop-1-en-2-yl)cyclohexyl]methanimine belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. N-[3-chloro-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-(prop-1-en-2-yl)cyclohexyl]methanimine is a very strong basic compound (based on its pKa). |
---|
Structure | CC(=C)C1CC(Cl)C(C)(C=C)C(N=C)C1C1=CNC2=CC=CC=C12 InChI=1S/C21H25ClN2/c1-6-21(4)18(22)11-15(13(2)3)19(20(21)23-5)16-12-24-17-10-8-7-9-14(16)17/h6-10,12,15,18-20,24H,1-2,5,11H2,3-4H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C21H25ClN2 |
---|
Average Mass | 340.9000 Da |
---|
Monoisotopic Mass | 340.17063 Da |
---|
IUPAC Name | N-[3-chloro-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-(prop-1-en-2-yl)cyclohexyl]methanimine |
---|
Traditional Name | N-[3-chloro-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-(prop-1-en-2-yl)cyclohexyl]methanimine |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=C)C1CC(Cl)C(C)(C=C)C(N=C)C1C1=CNC2=CC=CC=C12 |
---|
InChI Identifier | InChI=1S/C21H25ClN2/c1-6-21(4)18(22)11-15(13(2)3)19(20(21)23-5)16-12-24-17-10-8-7-9-14(16)17/h6-10,12,15,18-20,24H,1-2,5,11H2,3-4H3 |
---|
InChI Key | UHKHERPYCHUONP-UHFFFAOYSA-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, 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 |
---|
|
| Not Available | Species |
---|
Species of Origin | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Monoterpenoids |
---|
Direct Parent | Bicyclic monoterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Aromatic monoterpenoid
- Bicyclic monoterpenoid
- 3-alkylindole
- P-menthane monoterpenoid
- Indole
- Indole or derivatives
- Cyclohexyl halide
- Substituted pyrrole
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Organoheterocyclic compound
- Azacycle
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Alkyl halide
- Alkyl chloride
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Hydrocarbon derivative
- Imine
- Organopnictogen compound
- 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 | |
---|