Record Information |
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Version | 1.0 |
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Created at | 2023-05-16 16:00:18 UTC |
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Updated at | 2024-04-19 09:47:42 UTC |
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NP-MRD ID | NP0331623 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3,5-dibromo-2-(3′,4′,5′-tribromo-2′-hydroxyphenoxy)phenol |
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Description | Not Available |
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Structure | OC1=C(OC2=C(O)C(Br)=C(Br)C(Br)=C2)C(Br)=CC(Br)=C1 InChI=1S/C12H5Br5O3/c13-4-1-6(15)12(7(18)2-4)20-8-3-5(14)9(16)10(17)11(8)19/h1-3,18-19H |
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Synonyms | Not Available |
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Chemical Formula | C12H5Br5O3 |
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Average Mass | 596.6890 Da |
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Monoisotopic Mass | 591.61556 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 | OC1=C(OC2=C(O)C(Br)=C(Br)C(Br)=C2)C(Br)=CC(Br)=C1 |
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InChI Identifier | InChI=1S/C12H5Br5O3/c13-4-1-6(15)12(7(18)2-4)20-8-3-5(14)9(16)10(17)11(8)19/h1-3,18-19H |
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InChI Key | BOJBOZPZNQSTNG-UHFFFAOYSA-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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HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | charifat.said-hassane@univ-reunion.fr | Not Available | Not Available | 2023-05-16 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, CD3OD, experimental) | charifat.said-hassane@univ-reunion.fr | Not Available | Not Available | 2023-05-16 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | charifat.said-hassane@univ-reunion.fr | Not Available | Not Available | 2023-05-16 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | charifat.said-hassane@univ-reunion.fr | Not Available | Not Available | 2023-05-16 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | charifat.said-hassane@univ-reunion.fr | Not Available | Not Available | 2023-05-16 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600.13480104 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600.13297329 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150.920162823 MHz, CD3OD, 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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Classification | Not classified |
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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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