Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 14:41:45 UTC |
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Updated at | 2022-09-07 14:41:45 UTC |
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NP-MRD ID | NP0251482 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-bromo-3-[(3-bromo-4-hydroxyphenyl)methyl]-4-(methoxymethyl)benzene-1,2-diol |
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Description | Avrainvilleol methyl ether belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. 6-bromo-3-[(3-bromo-4-hydroxyphenyl)methyl]-4-(methoxymethyl)benzene-1,2-diol is found in Avrainvillea rawsonii. It was first documented in 1994 (PMID: 7964790). Based on a literature review very few articles have been published on avrainvilleol methyl ether. |
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Structure | COCC1=CC(Br)=C(O)C(O)=C1CC1=CC=C(O)C(Br)=C1 InChI=1S/C15H14Br2O4/c1-21-7-9-6-12(17)15(20)14(19)10(9)4-8-2-3-13(18)11(16)5-8/h2-3,5-6,18-20H,4,7H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C15H14Br2O4 |
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Average Mass | 418.0810 Da |
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Monoisotopic Mass | 415.92588 Da |
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IUPAC Name | 6-bromo-3-[(3-bromo-4-hydroxyphenyl)methyl]-4-(methoxymethyl)benzene-1,2-diol |
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Traditional Name | 6-bromo-3-[(3-bromo-4-hydroxyphenyl)methyl]-4-(methoxymethyl)benzene-1,2-diol |
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CAS Registry Number | Not Available |
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SMILES | COCC1=CC(Br)=C(O)C(O)=C1CC1=CC=C(O)C(Br)=C1 |
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InChI Identifier | InChI=1S/C15H14Br2O4/c1-21-7-9-6-12(17)15(20)14(19)10(9)4-8-2-3-13(18)11(16)5-8/h2-3,5-6,18-20H,4,7H2,1H3 |
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InChI Key | ISHCNPQMLMCSEJ-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 diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Diphenylmethanes |
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Direct Parent | Diphenylmethanes |
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Alternative Parents | |
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Substituents | - Diphenylmethane
- Benzylether
- Catechol
- 3-halophenol
- 2-halophenol
- 3-bromophenol
- 2-bromophenol
- Bromobenzene
- 1-hydroxy-4-unsubstituted benzenoid
- Halobenzene
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Aryl halide
- Aryl bromide
- Ether
- Dialkyl ether
- Organohalogen compound
- Organobromide
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- 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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