Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 17:32:39 UTC |
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Updated at | 2021-06-29 23:50:21 UTC |
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NP-MRD ID | NP0025408 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Tokaradine B |
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Provided By | JEOL Database |
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Description | Tokaradine B is found in Pseudoceratina purpurea. It was first documented in 2001 (Fusetani, N., et al.). Based on a literature review very few articles have been published on 1-(3-{4-[3-({2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl}amino)-3-hydroxy-2-nitrosoprop-2-en-1-yl]-2,6-dibromophenoxy}propyl)pyridin-1-ium. |
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Structure | [H]O\N=C(/C(=O)N([H])C([H])([H])C([H])([H])C1=C([H])C(Br)=C(OC([H])([H])C([H])([H])C([H])([H])N([H])[H])C(Br)=C1[H])C([H])([H])C1=C([H])C(Br)=C(OC([H])([H])C([H])([H])C([H])([H])[N+]2=C([H])C([H])=C([H])C([H])=C2[H])C(Br)=C1[H] InChI=1S/C28H30Br4N4O4/c29-21-14-19(15-22(30)26(21)39-12-4-7-33)6-8-34-28(37)25(35-38)18-20-16-23(31)27(24(32)17-20)40-13-5-11-36-9-2-1-3-10-36/h1-3,9-10,14-17H,4-8,11-13,18,33H2,(H-,34,37,38)/p+1 |
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Synonyms | Not Available |
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Chemical Formula | C28H31Br4N4O4 |
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Average Mass | 807.1950 Da |
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Monoisotopic Mass | 802.90733 Da |
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IUPAC Name | 1-(3-{4-[(2Z)-2-({2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl}carbamoyl)-2-(hydroxyimino)ethyl]-2,6-dibromophenoxy}propyl)pyridin-1-ium |
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Traditional Name | 1-(3-{4-[(2Z)-2-({2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl}carbamoyl)-2-(hydroxyimino)ethyl]-2,6-dibromophenoxy}propyl)pyridin-1-ium |
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CAS Registry Number | Not Available |
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SMILES | [H]O\N=C(/C(=O)N([H])C([H])([H])C([H])([H])C1=C([H])C(Br)=C(OC([H])([H])C([H])([H])C([H])([H])N([H])[H])C(Br)=C1[H])C([H])([H])C1=C([H])C(Br)=C(OC([H])([H])C([H])([H])C([H])([H])[N+]2=C([H])C([H])=C([H])C([H])=C2[H])C(Br)=C1[H] |
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InChI Identifier | InChI=1S/C28H30Br4N4O4/c29-21-14-19(15-22(30)26(21)39-12-4-7-33)6-8-34-28(37)25(35-38)18-20-16-23(31)27(24(32)17-20)40-13-5-11-36-9-2-1-3-10-36/h1-3,9-10,14-17H,4-8,11-13,18,33H2,(H-,34,37,38)/p+1 |
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InChI Key | LSIRICKNNVZBQM-UHFFFAOYSA-O |
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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, 600 MHz, CD3OD containing TFA, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD containing TFA, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD containing TFA, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD containing TFA, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD containing TFA, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD containing TFA, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD containing TFA, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD containing TFA, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD containing TFA, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD containing TFA, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD containing TFA, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD containing TFA, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD containing TFA, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD containing TFA, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD containing TFA, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD containing TFA, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD containing TFA, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD containing TFA, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD containing TFA, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD containing TFA, 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 | |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Not Available |
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Direct Parent | Phenol ethers |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Halobenzene
- Bromobenzene
- Aryl bromide
- Fatty amide
- Pyridine
- Pyridinium
- Aryl halide
- Monocyclic benzene moiety
- Fatty acyl
- Ketoxime
- Heteroaromatic compound
- Carboxamide group
- Amino acid or derivatives
- Secondary carboxylic acid amide
- Azacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Ether
- Oxime
- Organic oxide
- Primary amine
- Organic oxygen compound
- Carbonyl group
- Amine
- Organic nitrogen compound
- Hydrocarbon derivative
- Primary aliphatic amine
- Organohalogen compound
- Organobromide
- Organonitrogen compound
- Organooxygen compound
- Organic cation
- 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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