Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 18:07:50 UTC |
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Updated at | 2021-06-29 23:51:36 UTC |
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NP-MRD ID | NP0026207 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Purpuramine L |
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Provided By | JEOL Database |
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Description | Purpuramine L is found in Psammaplysilla purpurea. It was first documented in 2003 (Goud, T. V., et al.). Based on a literature review very few articles have been published on PurpuramineL. |
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Structure | [H]O\N=C(\C(=O)N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])OC1=C(Br)C([H])=C(C([H])=C1Br)C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])C(Br)=C(OC([H])([H])[H])C([H])=C1[H] InChI=1S/C22H26Br3N3O4/c1-28(8-3-9-32-21-17(24)11-15(6-7-26)12-18(21)25)22(29)19(27-30)13-14-4-5-20(31-2)16(23)10-14/h4-5,10-12,30H,3,6-9,13,26H2,1-2H3/b27-19+ |
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Synonyms | Not Available |
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Chemical Formula | C22H26Br3N3O4 |
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Average Mass | 636.1790 Da |
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Monoisotopic Mass | 632.94734 Da |
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IUPAC Name | (2E)-N-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-3-(3-bromo-4-methoxyphenyl)-2-(N-hydroxyimino)-N-methylpropanamide |
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Traditional Name | (2E)-N-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-3-(3-bromo-4-methoxyphenyl)-2-(N-hydroxyimino)-N-methylpropanamide |
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CAS Registry Number | Not Available |
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SMILES | [H]O\N=C(\C(=O)N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])OC1=C(Br)C([H])=C(C([H])=C1Br)C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])C(Br)=C(OC([H])([H])[H])C([H])=C1[H] |
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InChI Identifier | InChI=1S/C22H26Br3N3O4/c1-28(8-3-9-32-21-17(24)11-15(6-7-26)12-18(21)25)22(29)19(27-30)13-14-4-5-20(31-2)16(23)10-14/h4-5,10-12,30H,3,6-9,13,26H2,1-2H3/b27-19+ |
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InChI Key | MNHIISWBOFXGNZ-ZXVVBBHZSA-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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1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 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 | Species Name | Source | Reference |
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Pseudoceratina purpurea | JEOL database | - Goud, T. V., et al, Chem. Pharm. Bull. 51, 990 (2003)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. |
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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 | Phenethylamines |
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Direct Parent | Phenethylamines |
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Alternative Parents | |
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Substituents | - Phenethylamine
- Phenoxy compound
- Anisole
- 2-arylethylamine
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Halobenzene
- Bromobenzene
- Aralkylamine
- Aryl bromide
- Aryl halide
- Ketoxime
- Tertiary carboxylic acid amide
- Amino acid or derivatives
- Carboxamide group
- Oxime
- Carboxylic acid derivative
- Ether
- Organic nitrogen compound
- Primary aliphatic amine
- Organohalogen compound
- Organobromide
- Organonitrogen compound
- Carbonyl group
- Organooxygen compound
- Primary amine
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Amine
- 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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