Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 06:13:17 UTC |
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Updated at | 2022-09-07 06:13:18 UTC |
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NP-MRD ID | NP0245221 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3,5-dibromo-4-[3-bromo-5-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2-hydroxyphenoxy]phenyl}-2-(n-hydroxyimino)propanamide |
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Description | N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3-bromo-5-[2,6-dibromo-4-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)phenoxy]-4-hydroxyphenyl}-2-(N-hydroxyimino)propanamide belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3,5-dibromo-4-[3-bromo-5-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2-hydroxyphenoxy]phenyl}-2-(n-hydroxyimino)propanamide is found in Ianthella basta. N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3-bromo-5-[2,6-dibromo-4-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)phenoxy]-4-hydroxyphenyl}-2-(N-hydroxyimino)propanamide is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | ON=C(CC1=CC(Br)=C(OC2=CC(CC(=NO)C(=O)NCCC3=CC=C(O)C(Br)=C3)=CC(Br)=C2O)C(Br)=C1)C(=O)NCCC1=CC=C(O)C(Br)=C1 InChI=1S/C34H29Br5N4O8/c35-21-9-17(1-3-28(21)44)5-7-40-33(47)26(42-49)14-19-12-24(38)32(25(39)13-19)51-30-16-20(11-23(37)31(30)46)15-27(43-50)34(48)41-8-6-18-2-4-29(45)22(36)10-18/h1-4,9-13,16,44-46,49-50H,5-8,14-15H2,(H,40,47)(H,41,48) |
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Synonyms | Not Available |
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Chemical Formula | C34H29Br5N4O8 |
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Average Mass | 1021.1460 Da |
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Monoisotopic Mass | 1015.79023 Da |
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IUPAC Name | N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3-bromo-5-[2,6-dibromo-4-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)phenoxy]-4-hydroxyphenyl}-2-(N-hydroxyimino)propanamide |
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Traditional Name | N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3-bromo-5-[2,6-dibromo-4-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)phenoxy]-4-hydroxyphenyl}-2-(N-hydroxyimino)propanamide |
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CAS Registry Number | Not Available |
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SMILES | ON=C(CC1=CC(Br)=C(OC2=CC(CC(=NO)C(=O)NCCC3=CC=C(O)C(Br)=C3)=CC(Br)=C2O)C(Br)=C1)C(=O)NCCC1=CC=C(O)C(Br)=C1 |
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InChI Identifier | InChI=1S/C34H29Br5N4O8/c35-21-9-17(1-3-28(21)44)5-7-40-33(47)26(42-49)14-19-12-24(38)32(25(39)13-19)51-30-16-20(11-23(37)31(30)46)15-27(43-50)34(48)41-8-6-18-2-4-29(45)22(36)10-18/h1-4,9-13,16,44-46,49-50H,5-8,14-15H2,(H,40,47)(H,41,48) |
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InChI Key | QLFAUNSOSUFDDN-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 lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Not Available |
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Sub Class | Not Available |
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Direct Parent | Lignans, neolignans and related compounds |
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Alternative Parents | |
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Substituents | - Oxyneolignan skeleton
- Bromodiphenyl ether
- Diphenylether
- Diaryl ether
- Phenoxy compound
- 2-bromophenol
- 2-halophenol
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Halobenzene
- Bromobenzene
- Phenol
- Aryl halide
- Monocyclic benzene moiety
- Fatty amide
- Aryl bromide
- Benzenoid
- Fatty acyl
- Ketoxime
- Carboxamide group
- Secondary carboxylic acid amide
- Oxime
- Carboxylic acid derivative
- Ether
- Organic oxygen compound
- Organooxygen compound
- Organic nitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organonitrogen compound
- Organobromide
- Organohalogen 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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