Record Information |
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Version | 2.0 |
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Created at | 2022-12-13 17:58:15 UTC |
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Updated at | 2024-09-03 04:14:54 UTC |
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NP-MRD ID | NP0331207 |
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Natural Product DOI | https://doi.org/10.57994/0079 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Trachycladindole H |
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Description | 5-Bromo-6-hydroxy-3-(2-imino-1,3-dimethyl-2,3-dihydro-1H-imidazol-4-yl)-1H-indole-2-carboxylic acid belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Based on a literature review very few articles have been published on 5-bromo-6-hydroxy-3-(2-imino-1,3-dimethyl-2,3-dihydro-1H-imidazol-4-yl)-1H-indole-2-carboxylic acid. |
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Structure | CN1C=C(N(C)C1=[NH2+])C1=C(NC2=CC(O)=C(Br)C=C12)C([O-])=O InChI=1S/C14H13BrN4O3/c1-18-5-9(19(2)14(18)16)11-6-3-7(15)10(20)4-8(6)17-12(11)13(21)22/h3-5,16-17,20H,1-2H3,(H,21,22) |
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Synonyms | Value | Source |
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5-Bromo-6-hydroxy-3-(2-imino-1,3-dimethyl-2,3-dihydro-1H-imidazol-4-yl)-1H-indole-2-carboxylate | Generator |
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Chemical Formula | C14H13BrN4O3 |
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Average Mass | 365.1870 Da |
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Monoisotopic Mass | 364.01710 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CN1C=C(N(C)C1=[NH2+])C1=C(NC2=CC(O)=C(Br)C=C12)C([O-])=O |
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InChI Identifier | InChI=1S/C14H13BrN4O3/c1-18-5-9(19(2)14(18)16)11-6-3-7(15)10(20)4-8(6)17-12(11)13(21)22/h3-5,16-17,20H,1-2H3,(H,21,22) |
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InChI Key | HBXDTLNBNICJLX-UHFFFAOYSA-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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COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2022-12-13 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2022-12-13 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2022-12-13 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2022-12-13 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2022-12-13 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2022-12-13 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2022-12-13 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2022-12-13 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2022-12-13 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Indolecarboxylic acids and derivatives |
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Direct Parent | Indolecarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Indolecarboxylic acid derivative
- Hydroxyindole
- Indole
- Pyrrole-2-carboxylic acid or derivatives
- Pyrrole-2-carboxylic acid
- 2-bromophenol
- Imidazolyl carboxylic acid derivative
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Substituted pyrrole
- N-substituted imidazole
- Aryl halide
- Aryl bromide
- Heteroaromatic compound
- Pyrrole
- Imidazole
- Azole
- Carboxylic acid salt
- Azacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Organic zwitterion
- Organooxygen compound
- Organonitrogen compound
- Organobromide
- Organohalogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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