Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 05:47:05 UTC |
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Updated at | 2022-09-07 05:47:05 UTC |
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NP-MRD ID | NP0244887 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {[(5z)-5'-bromo-4-methoxy-1'h-[2,2'-bipyrrol]-5-ylidene]methyl}(propyl)amine |
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Description | {[(5Z)-5'-bromo-4-methoxy-1'H,5H-[2,2'-bipyrrole]-5-ylidene]methyl}(propyl)amine belongs to the class of organic compounds known as aryl bromides. These are organic compounds containing the acyl bromide functional group. {[(5z)-5'-bromo-4-methoxy-1'h-[2,2'-bipyrrol]-5-ylidene]methyl}(propyl)amine is found in Virididentula dentata. Based on a literature review very few articles have been published on {[(5Z)-5'-bromo-4-methoxy-1'H,5H-[2,2'-bipyrrole]-5-ylidene]methyl}(propyl)amine. |
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Structure | CCCN\C=C1/N=C(C=C1OC)C1=CC=C(Br)N1 InChI=1S/C13H16BrN3O/c1-3-6-15-8-11-12(18-2)7-10(16-11)9-4-5-13(14)17-9/h4-5,7-8,15,17H,3,6H2,1-2H3/b11-8- |
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Synonyms | Not Available |
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Chemical Formula | C13H16BrN3O |
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Average Mass | 310.1950 Da |
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Monoisotopic Mass | 309.04768 Da |
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IUPAC Name | {[(5Z)-5'-bromo-4-methoxy-1'H,5H-[2,2'-bipyrrole]-5-ylidene]methyl}(propyl)amine |
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Traditional Name | {[(5Z)-5'-bromo-4-methoxy-1'H-[2,2'-bipyrrole]-5-ylidene]methyl}(propyl)amine |
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CAS Registry Number | Not Available |
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SMILES | CCCN\C=C1/N=C(C=C1OC)C1=CC=C(Br)N1 |
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InChI Identifier | InChI=1S/C13H16BrN3O/c1-3-6-15-8-11-12(18-2)7-10(16-11)9-4-5-13(14)17-9/h4-5,7-8,15,17H,3,6H2,1-2H3/b11-8- |
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InChI Key | NBJMPMWESINFDY-FLIBITNWSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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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 |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aryl bromides. These are organic compounds containing the acyl bromide functional group. |
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Kingdom | Organic compounds |
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Super Class | Organohalogen compounds |
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Class | Aryl halides |
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Sub Class | Aryl bromides |
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Direct Parent | Aryl bromides |
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Alternative Parents | |
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Substituents | - Aryl bromide
- Substituted pyrrole
- Pyrrole
- Heteroaromatic compound
- Ketimine
- Secondary aliphatic amine
- Enamine
- Azacycle
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organoheterocyclic compound
- Organonitrogen compound
- Organobromide
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Amine
- Imine
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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