Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:36:31 UTC |
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Updated at | 2022-09-09 22:36:31 UTC |
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NP-MRD ID | NP0291491 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (5z,13e)-9,19,20,21-tetrabromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one |
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Description | (5E,13Z)-9,19,20,21-tetrabromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]Docosa-5,7(11),8,13,15,17(22),18,20-octaen-3-one belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Based on a literature review very few articles have been published on (5E,13Z)-9,19,20,21-tetrabromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]Docosa-5,7(11),8,13,15,17(22),18,20-octaen-3-one. |
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Structure | CC1(C)C=CC2=NC3=CC(Br)=C(Br)C(Br)=C3C22CC(=O)N2\C=C(Cl)/C2=C1NC(Br)=N2 InChI=1S/C20H13Br4ClN4O/c1-19(2)4-3-11-20(13-10(26-11)5-8(21)14(22)15(13)23)6-12(30)29(20)7-9(25)16-17(19)28-18(24)27-16/h3-5,7H,6H2,1-2H3,(H,27,28)/b4-3-,9-7+ |
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Synonyms | Not Available |
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Chemical Formula | C20H13Br4ClN4O |
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Average Mass | 680.4200 Da |
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Monoisotopic Mass | 675.75114 Da |
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IUPAC Name | (5Z,13E)-9,19,20,21-tetrabromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0^{1,4}.0^{7,11}.0^{17,22}]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one |
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Traditional Name | (5Z,13E)-9,19,20,21-tetrabromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0^{1,4}.0^{7,11}.0^{17,22}]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)C=CC2=NC3=CC(Br)=C(Br)C(Br)=C3C22CC(=O)N2\C=C(Cl)/C2=C1NC(Br)=N2 |
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InChI Identifier | InChI=1S/C20H13Br4ClN4O/c1-19(2)4-3-11-20(13-10(26-11)5-8(21)14(22)15(13)23)6-12(30)29(20)7-9(25)16-17(19)28-18(24)27-16/h3-5,7H,6H2,1-2H3,(H,27,28)/b4-3-,9-7+ |
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InChI Key | YINYCEBRSUOYPR-GAWLIRPZSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. |
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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 | Indoles |
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Direct Parent | 3-alkylindoles |
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Alternative Parents | |
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Substituents | - 3-alkylindole
- Aryl bromide
- Aryl halide
- Benzenoid
- Azole
- Heteroaromatic compound
- Beta-lactam
- Imidazole
- Tertiary carboxylic acid amide
- Azetidine
- Carboxamide group
- Ketimine
- Lactam
- Azacycle
- Chloroalkene
- Carboxylic acid derivative
- Haloalkene
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Vinyl halide
- Vinyl chloride
- Hydrocarbon derivative
- Imine
- Organic oxide
- Organic oxygen compound
- Organohalogen compound
- Organobromide
- Organochloride
- Organonitrogen compound
- Organooxygen compound
- Carbonyl group
- Organic nitrogen 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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