Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 03:19:41 UTC |
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Updated at | 2022-09-09 03:19:41 UTC |
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NP-MRD ID | NP0278338 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (2s)-1-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-5-oxopyrrolidine-2-carboxylate |
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Description | N-[3-Bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]pyroglutamic acid methyl ester 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. methyl (2s)-1-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-5-oxopyrrolidine-2-carboxylate is found in Rhodomela confervoides. Based on a literature review very few articles have been published on N-[3-Bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]pyroglutamic acid methyl ester. |
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Structure | COC(=O)[C@@H]1CCC(=O)N1CC1=CC(O)=C(O)C(Br)=C1CC1=CC(O)=C(O)C(Br)=C1Br InChI=1S/C20H18Br3NO7/c1-31-20(30)11-2-3-14(27)24(11)7-9-6-13(26)18(28)16(22)10(9)4-8-5-12(25)19(29)17(23)15(8)21/h5-6,11,25-26,28-29H,2-4,7H2,1H3/t11-/m0/s1 |
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Synonyms | Value | Source |
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N-[3-Bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]pyroglutamate methyl ester | Generator |
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Chemical Formula | C20H18Br3NO7 |
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Average Mass | 624.0760 Da |
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Monoisotopic Mass | 620.86334 Da |
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IUPAC Name | methyl (2S)-1-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-5-oxopyrrolidine-2-carboxylate |
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Traditional Name | methyl (2S)-1-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-5-oxopyrrolidine-2-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)[C@@H]1CCC(=O)N1CC1=CC(O)=C(O)C(Br)=C1CC1=CC(O)=C(O)C(Br)=C1Br |
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InChI Identifier | InChI=1S/C20H18Br3NO7/c1-31-20(30)11-2-3-14(27)24(11)7-9-6-13(26)18(28)16(22)10(9)4-8-5-12(25)19(29)17(23)15(8)21/h5-6,11,25-26,28-29H,2-4,7H2,1H3/t11-/m0/s1 |
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InChI Key | JTKHRHBOOCMXFM-NSHDSACASA-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 | - Alpha-amino acid ester
- Proline or derivatives
- Diphenylmethane
- Alpha-amino acid or derivatives
- 2-bromophenol
- 3-bromophenol
- 2-halophenol
- Oxoproline
- Catechol
- 4-bromophenol
- Pyrrolidine carboxylic acid
- 4-halophenol
- Pyrrolidine carboxylic acid or derivatives
- 3-halophenol
- 1-hydroxy-2-unsubstituted benzenoid
- Bromobenzene
- Phenol
- Halobenzene
- N-alkylpyrrolidine
- Aryl halide
- Aryl bromide
- 2-pyrrolidone
- Pyrrolidone
- Methyl ester
- Tertiary carboxylic acid amide
- Pyrrolidine
- Lactam
- Carboxamide group
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Azacycle
- Organoheterocyclic compound
- Organohalogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organonitrogen compound
- Organobromide
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic 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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