Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 23:02:47 UTC |
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Updated at | 2022-09-06 23:02:47 UTC |
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NP-MRD ID | NP0239443 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7-bromo-1-(2,3-dibromo-4,5-dihydroxyphenyl)-1,3-dihydro-2-benzofuran-5,6-diol |
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Description | (+)-3-(2,3-Dibromo-4,5-dihydroxyphenyl)-4-bromo-5,6-dihydroxy-1,3-dihydroisobenzofuran belongs to the class of organic compounds known as isocoumarans. Isocoumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 1,3-dihydrofuran ring (+)-3-(2,3-dibromo-4,5-dihydroxyphenyl)-4-bromo-5,6-dihydroxy-1,3-dihydroisobenzofuran is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OC1=CC2=C(C(OC2)C2=CC(O)=C(O)C(Br)=C2Br)C(Br)=C1O InChI=1S/C14H9Br3O5/c15-9-5(2-7(19)13(21)11(9)17)14-8-4(3-22-14)1-6(18)12(20)10(8)16/h1-2,14,18-21H,3H2 |
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Synonyms | Not Available |
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Chemical Formula | C14H9Br3O5 |
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Average Mass | 496.9330 Da |
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Monoisotopic Mass | 493.80001 Da |
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IUPAC Name | 7-bromo-1-(2,3-dibromo-4,5-dihydroxyphenyl)-1,3-dihydro-2-benzofuran-5,6-diol |
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Traditional Name | 7-bromo-1-(2,3-dibromo-4,5-dihydroxyphenyl)-1,3-dihydro-2-benzofuran-5,6-diol |
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CAS Registry Number | Not Available |
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SMILES | OC1=CC2=C(C(OC2)C2=CC(O)=C(O)C(Br)=C2Br)C(Br)=C1O |
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InChI Identifier | InChI=1S/C14H9Br3O5/c15-9-5(2-7(19)13(21)11(9)17)14-8-4(3-22-14)1-6(18)12(20)10(8)16/h1-2,14,18-21H,3H2 |
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InChI Key | VPLSCECMILOJAG-UHFFFAOYSA-N |
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Experimental Spectra |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 isocoumarans. Isocoumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 1,3-dihydrofuran ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Isocoumarans |
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Sub Class | Not Available |
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Direct Parent | Isocoumarans |
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Alternative Parents | |
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Substituents | - Isocoumaran
- Catechol
- 4-halophenol
- 3-halophenol
- 2-halophenol
- 3-bromophenol
- 2-bromophenol
- 4-bromophenol
- Bromobenzene
- 1-hydroxy-2-unsubstituted benzenoid
- Halobenzene
- Phenol
- Benzenoid
- Aryl halide
- Aryl bromide
- Monocyclic benzene moiety
- Oxacycle
- Ether
- Dialkyl ether
- Hydrocarbon derivative
- Organic oxygen compound
- Organohalogen compound
- Organobromide
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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