Record Information |
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Version | 1.0 |
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Created at | 2022-09-01 19:37:05 UTC |
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Updated at | 2022-09-01 19:37:05 UTC |
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NP-MRD ID | NP0141361 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 3-(13-bromo-13-chlorotrideca-1,12-dien-1-yl)-2h-azirine-2-carboxylate |
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Description | Methyl 3-(13-bromo-13-chlorotrideca-1,12-dien-1-yl)-2H-azirine-2-carboxylate belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. methyl 3-(13-bromo-13-chlorotrideca-1,12-dien-1-yl)-2h-azirine-2-carboxylate is found in Dysidea fragilis. Based on a literature review very few articles have been published on methyl 3-(13-bromo-13-chlorotrideca-1,12-dien-1-yl)-2H-azirine-2-carboxylate. |
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Structure | COC(=O)C1N=C1C=CCCCCCCCCCC=C(Cl)Br InChI=1S/C17H25BrClNO2/c1-22-17(21)16-14(20-16)12-10-8-6-4-2-3-5-7-9-11-13-15(18)19/h10,12-13,16H,2-9,11H2,1H3 |
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Synonyms | Value | Source |
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Methyl 3-(13-bromo-13-chlorotrideca-1,12-dien-1-yl)-2H-azirine-2-carboxylic acid | Generator |
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Chemical Formula | C17H25BrClNO2 |
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Average Mass | 390.7500 Da |
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Monoisotopic Mass | 389.07572 Da |
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IUPAC Name | methyl 3-(13-bromo-13-chlorotrideca-1,12-dien-1-yl)-2H-azirine-2-carboxylate |
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Traditional Name | methyl 3-(13-bromo-13-chlorotrideca-1,12-dien-1-yl)-2H-azirine-2-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1N=C1C=CCCCCCCCCCC=C(Cl)Br |
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InChI Identifier | InChI=1S/C17H25BrClNO2/c1-22-17(21)16-14(20-16)12-10-8-6-4-2-3-5-7-9-11-13-15(18)19/h10,12-13,16H,2-9,11H2,1H3 |
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InChI Key | PNCBLYHQLSBUMX-UHFFFAOYSA-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 alpha amino acid esters. These are ester derivatives of alpha amino acids. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Alpha amino acid esters |
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Alternative Parents | |
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Substituents | - Alpha-amino acid ester
- Methyl ester
- Carboxylic acid ester
- Ketene acetal or derivatives
- Ketimine
- Azirine
- Monocarboxylic acid or derivatives
- Vinyl bromide
- Vinyl chloride
- Vinyl halide
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organoheterocyclic compound
- Haloalkene
- Bromoalkene
- Chloroalkene
- Azacycle
- Organonitrogen compound
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- Imine
- Organopnictogen compound
- Organic oxide
- Organic nitrogen compound
- Organohalogen compound
- Organobromide
- Organochloride
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic 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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