Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-12 05:13:06 UTC |
---|
Updated at | 2022-09-12 05:13:07 UTC |
---|
NP-MRD ID | NP0324880 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 4,8-dimethoxy-1-(3-methoxy-3-{9h-pyrido[3,4-b]indol-1-yl}propyl)-9h-pyrido[3,4-b]indole |
---|
Description | CHEMBL1087137 belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. 4,8-dimethoxy-1-(3-methoxy-3-{9h-pyrido[3,4-b]indol-1-yl}propyl)-9h-pyrido[3,4-b]indole is found in Picrasma quassioides. CHEMBL1087137 is a very strong basic compound (based on its pKa). |
---|
Structure | COC(CCC1=NC=C(OC)C2=C1NC1=C2C=CC=C1OC)C1=NC=CC2=C1NC1=C2C=CC=C1 InChI=1S/C28H26N4O3/c1-33-21-10-6-8-18-24-23(35-3)15-30-20(27(24)32-25(18)21)11-12-22(34-2)28-26-17(13-14-29-28)16-7-4-5-9-19(16)31-26/h4-10,13-15,22,31-32H,11-12H2,1-3H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C28H26N4O3 |
---|
Average Mass | 466.5410 Da |
---|
Monoisotopic Mass | 466.20049 Da |
---|
IUPAC Name | 4,8-dimethoxy-1-(3-methoxy-3-{9H-pyrido[3,4-b]indol-1-yl}propyl)-9H-pyrido[3,4-b]indole |
---|
Traditional Name | 4,8-dimethoxy-1-(3-methoxy-3-{9H-pyrido[3,4-b]indol-1-yl}propyl)-9H-pyrido[3,4-b]indole |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC(CCC1=NC=C(OC)C2=C1NC1=C2C=CC=C1OC)C1=NC=CC2=C1NC1=C2C=CC=C1 |
---|
InChI Identifier | InChI=1S/C28H26N4O3/c1-33-21-10-6-8-18-24-23(35-3)15-30-20(27(24)32-25(18)21)11-12-22(34-2)28-26-17(13-14-29-28)16-7-4-5-9-19(16)31-26/h4-10,13-15,22,31-32H,11-12H2,1-3H3 |
---|
InChI Key | PWYKKQVFQMAMNL-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 | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. |
---|
Kingdom | Organic compounds |
---|
Super Class | Alkaloids and derivatives |
---|
Class | Harmala alkaloids |
---|
Sub Class | Not Available |
---|
Direct Parent | Harmala alkaloids |
---|
Alternative Parents | |
---|
Substituents | - Harman
- Beta-carboline
- Pyridoindole
- Indole
- Indole or derivatives
- Anisole
- Phenol ether
- Alkyl aryl ether
- Benzenoid
- Pyridine
- Heteroaromatic compound
- Pyrrole
- Dialkyl ether
- Ether
- Azacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen 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 | |
---|