Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-06 03:39:20 UTC |
---|
Updated at | 2022-09-06 03:39:20 UTC |
---|
NP-MRD ID | NP0225049 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (2e)-3-(3-bromo-4-methoxyphenyl)-n-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-(methoxyimino)propanimidic acid |
---|
Description | (2E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-(methoxyimino)propanimidic acid belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. (2e)-3-(3-bromo-4-methoxyphenyl)-n-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-(methoxyimino)propanimidic acid is found in Ianthella basta. Based on a literature review very few articles have been published on (2E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-(methoxyimino)propanimidic acid. |
---|
Structure | CO\N=C(/CC1=CC=C(OC)C(Br)=C1)C(O)=NCCC1=CC=C(OC)C(Br)=C1 InChI=1S/C20H22Br2N2O4/c1-26-18-6-4-13(10-15(18)21)8-9-23-20(25)17(24-28-3)12-14-5-7-19(27-2)16(22)11-14/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,25)/b24-17+ |
---|
Synonyms | Value | Source |
---|
(2E)-3-(3-Bromo-4-methoxyphenyl)-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-(methoxyimino)propanimidate | Generator |
|
---|
Chemical Formula | C20H22Br2N2O4 |
---|
Average Mass | 514.2140 Da |
---|
Monoisotopic Mass | 511.99463 Da |
---|
IUPAC Name | (2E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-(methoxyimino)propanimidic acid |
---|
Traditional Name | (2E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-(methoxyimino)propanimidic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CO\N=C(/CC1=CC=C(OC)C(Br)=C1)C(O)=NCCC1=CC=C(OC)C(Br)=C1 |
---|
InChI Identifier | InChI=1S/C20H22Br2N2O4/c1-26-18-6-4-13(10-15(18)21)8-9-23-20(25)17(24-28-3)12-14-5-7-19(27-2)16(22)11-14/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,25)/b24-17+ |
---|
InChI Key | DHKCNFLKLGTGQS-JJIBRWJFSA-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 anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Phenol ethers |
---|
Sub Class | Anisoles |
---|
Direct Parent | Anisoles |
---|
Alternative Parents | |
---|
Substituents | - Phenoxy compound
- Anisole
- Methoxybenzene
- Alkyl aryl ether
- Bromobenzene
- Halobenzene
- Aryl bromide
- Aryl halide
- Monocyclic benzene moiety
- Fatty amide
- Fatty acyl
- Carboxamide group
- Oxime ether
- Secondary carboxylic acid amide
- Ether
- Carboxylic acid derivative
- Organobromide
- Organohalogen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Carbonyl group
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic 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 | |
---|