Record Information |
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Version | 1.0 |
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Created at | 2022-12-22 20:28:24 UTC |
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Updated at | 2024-04-19 09:37:50 UTC |
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NP-MRD ID | NP0331337 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Symphyocladin N |
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Description | (2E)-2-(2-methoxy-2-oxoethyl)-4-(2,3,6-tribromo-4,5-dihydroxyphenyl)but-2-enoic acid belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Based on a literature review very few articles have been published on (2E)-2-(2-methoxy-2-oxoethyl)-4-(2,3,6-tribromo-4,5-dihydroxyphenyl)but-2-enoic acid. |
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Structure | COC(=O)C\C(=C/CC1=C(Br)C(O)=C(O)C(Br)=C1Br)C(O)=O InChI=1S/C13H11Br3O6/c1-22-7(17)4-5(13(20)21)2-3-6-8(14)10(16)12(19)11(18)9(6)15/h2,18-19H,3-4H2,1H3,(H,20,21)/b5-2+ |
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Synonyms | Value | Source |
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(2E)-2-(2-Methoxy-2-oxoethyl)-4-(2,3,6-tribromo-4,5-dihydroxyphenyl)but-2-enoate | Generator |
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Chemical Formula | C13H11Br3O6 |
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Average Mass | 502.9370 Da |
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Monoisotopic Mass | 499.81058 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C\C(=C/CC1=C(Br)C(O)=C(O)C(Br)=C1Br)C(O)=O |
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InChI Identifier | InChI=1S/C13H11Br3O6/c1-22-7(17)4-5(13(20)21)2-3-6-8(14)10(16)12(19)11(18)9(6)15/h2,18-19H,3-4H2,1H3,(H,20,21)/b5-2+ |
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InChI Key | DHMDGLKCURGKDC-GORDUTHDSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, C3D6O, experimental) | r.capon@imb.uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | r.capon@imb.uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, C3D6O, experimental) | r.capon@imb.uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C3D6O, experimental) | r.capon@imb.uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C3D6O, experimental) | r.capon@imb.uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C3D6O, experimental) | r.capon@imb.uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, C3D6O, experimental) | r.capon@imb.uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, C3D6O, experimental) | r.capon@imb.uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600.08 MHz, C3D6O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150.92 MHz, C3D6O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600.13 MHz, C3D6O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600.13 MHz, C3D6O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Benzenediols |
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Direct Parent | Catechols |
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Alternative Parents | |
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Substituents | - 4-bromophenol
- 2-bromophenol
- 3-bromophenol
- 2-halophenol
- 3-halophenol
- 4-halophenol
- Catechol
- Fatty acid methyl ester
- Halobenzene
- Fatty acid ester
- Bromobenzene
- Fatty acyl
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Aryl halide
- Aryl bromide
- Methyl ester
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organobromide
- Organohalogen compound
- Carbonyl group
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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