| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-11 05:49:42 UTC |
|---|
| Updated at | 2022-09-11 05:49:42 UTC |
|---|
| NP-MRD ID | NP0310480 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | 3-(3-bromo-4-hydroxyphenyl)-n-(4-carbamimidamidobutyl)-2-(n-hydroxyimino)propanamide |
|---|
| Description | 3-(3-Bromo-4-hydroxyphenyl)-N-(4-carbamimidamidobutyl)-2-(N-hydroxyimino)propanamide belongs to the class of organic compounds known as o-bromophenols. These are bromophenols carrying a iodine at the C2 position of the benzene ring. 3-(3-bromo-4-hydroxyphenyl)-n-(4-carbamimidamidobutyl)-2-(n-hydroxyimino)propanamide is found in Suberea clavata. Based on a literature review very few articles have been published on 3-(3-bromo-4-hydroxyphenyl)-N-(4-carbamimidamidobutyl)-2-(N-hydroxyimino)propanamide. |
|---|
| Structure | NC(=N)NCCCCNC(=O)C(CC1=CC=C(O)C(Br)=C1)=NO InChI=1S/C14H20BrN5O3/c15-10-7-9(3-4-12(10)21)8-11(20-23)13(22)18-5-1-2-6-19-14(16)17/h3-4,7,21,23H,1-2,5-6,8H2,(H,18,22)(H4,16,17,19) |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C14H20BrN5O3 |
|---|
| Average Mass | 386.2500 Da |
|---|
| Monoisotopic Mass | 385.07495 Da |
|---|
| IUPAC Name | 3-(3-bromo-4-hydroxyphenyl)-N-(4-carbamimidamidobutyl)-2-(N-hydroxyimino)propanamide |
|---|
| Traditional Name | 3-(3-bromo-4-hydroxyphenyl)-N-(4-carbamimidamidobutyl)-2-(N-hydroxyimino)propanamide |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | NC(=N)NCCCCNC(=O)C(CC1=CC=C(O)C(Br)=C1)=NO |
|---|
| InChI Identifier | InChI=1S/C14H20BrN5O3/c15-10-7-9(3-4-12(10)21)8-11(20-23)13(22)18-5-1-2-6-19-14(16)17/h3-4,7,21,23H,1-2,5-6,8H2,(H,18,22)(H4,16,17,19) |
|---|
| InChI Key | FHRJNEDPVPOFPW-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 o-bromophenols. These are bromophenols carrying a iodine at the C2 position of the benzene ring. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Benzenoids |
|---|
| Class | Phenols |
|---|
| Sub Class | Halophenols |
|---|
| Direct Parent | O-bromophenols |
|---|
| Alternative Parents | |
|---|
| Substituents | - 2-bromophenol
- 1-hydroxy-2-unsubstituted benzenoid
- Bromobenzene
- Halobenzene
- Aryl bromide
- Aryl halide
- Monocyclic benzene moiety
- Fatty acyl
- Fatty amide
- Ketoxime
- Carboxamide group
- Guanidine
- Secondary carboxylic acid amide
- Oxime
- Carboximidamide
- Carboxylic acid derivative
- Organohalogen compound
- Imine
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organobromide
- Organonitrogen compound
- Organooxygen 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 | |
|---|