Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 03:16:09 UTC |
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Updated at | 2022-09-12 03:16:09 UTC |
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NP-MRD ID | NP0323680 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (4r)-11-bromo-4-[(r)-methanesulfinylmethyl]-3-methyl-1,3,6-triazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-5,7,9(16),10(15),11,13-hexaen-12-ol |
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Description | (4R)-11-bromo-4-{[(R)-methanesulfinyl]methyl}-3-methyl-1,3,6-triazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]Hexadeca-5(16),6,8,10(15),11,13-hexaen-12-ol belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. Based on a literature review very few articles have been published on (4R)-11-bromo-4-{[(R)-methanesulfinyl]methyl}-3-methyl-1,3,6-triazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]Hexadeca-5(16),6,8,10(15),11,13-hexaen-12-ol. |
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Structure | CN1CN2C3=C(C4=C2C(=NC=C4)[C@@H]1C[S@@+](C)[O-])C(Br)=C(O)C=C3 InChI=1S/C16H16BrN3O2S/c1-19-8-20-10-3-4-12(21)14(17)13(10)9-5-6-18-15(16(9)20)11(19)7-23(2)22/h3-6,11,21H,7-8H2,1-2H3/t11-,23+/m0/s1 |
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Synonyms | Value | Source |
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(4R)-11-Bromo-4-{[(R)-methanesulphinyl]methyl}-3-methyl-1,3,6-triazatetracyclo[7.6.1.0,.0,]hexadeca-5(16),6,8,10(15),11,13-hexaen-12-ol | Generator |
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Chemical Formula | C16H16BrN3O2S |
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Average Mass | 394.2900 Da |
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Monoisotopic Mass | 393.01466 Da |
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IUPAC Name | (4R)-11-bromo-4-{[(R)-methanesulfinyl]methyl}-3-methyl-1,3,6-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16),10(15),11,13-hexaen-12-ol |
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Traditional Name | (4R)-11-bromo-4-[(R)-methanesulfinylmethyl]-3-methyl-1,3,6-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16),10(15),11,13-hexaen-12-ol |
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CAS Registry Number | Not Available |
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SMILES | CN1CN2C3=C(C4=C2C(=NC=C4)[C@@H]1C[S@@+](C)[O-])C(Br)=C(O)C=C3 |
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InChI Identifier | InChI=1S/C16H16BrN3O2S/c1-19-8-20-10-3-4-12(21)14(17)13(10)9-5-6-18-15(16(9)20)11(19)7-23(2)22/h3-6,11,21H,7-8H2,1-2H3/t11-,23+/m0/s1 |
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InChI Key | FKKGARBPUIRMFS-BSNNYGBQSA-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 beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. |
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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 | Pyridoindoles |
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Direct Parent | Beta carbolines |
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Alternative Parents | |
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Substituents | - Beta-carboline
- Hydroxyindole
- Indole
- 2-bromophenol
- 1-hydroxy-2-unsubstituted benzenoid
- Aryl bromide
- Aryl halide
- Benzenoid
- Pyridine
- Heteroaromatic compound
- Pyrrole
- Sulfoxide
- Azacycle
- Sulfinyl compound
- Organic nitrogen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organobromide
- Organohalogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen 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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