Record Information |
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Version | 1.0 |
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Created at | 2023-11-14 00:02:52 UTC |
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Updated at | 2024-05-05 00:33:47 UTC |
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NP-MRD ID | NP0332106 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | discorhabdin C phenol |
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Description | Not Available |
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Structure | OC1=C(Br)C2=C(CCNC3=C2C2=[NH+]CCC4=CNC(=C24)C3=O)C=C1Br InChI=1S/C18H13Br2N3O2/c19-9-5-7-1-3-22-16-12(10(7)13(20)17(9)24)14-11-8(2-4-21-14)6-23-15(11)18(16)25/h5-6,22-24H,1-4H2/p+1 |
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Synonyms | Not Available |
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Chemical Formula | C18H14Br2N3O2 |
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Average Mass | 464.1360 Da |
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Monoisotopic Mass | 461.94473 Da |
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IUPAC Name | 4,6-dibromo-5-hydroxy-13-oxo-11,15,20-triazapentacyclo[12.6.1.0^{2,12}.0^{3,8}.0^{17,21}]henicosa-1(20),2(12),3(8),4,6,14(21),16-heptaen-20-ium |
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Traditional Name | 4,6-dibromo-5-hydroxy-13-oxo-11,15,20-triazapentacyclo[12.6.1.0^{2,12}.0^{3,8}.0^{17,21}]henicosa-1(20),2(12),3(8),4,6,14(21),16-heptaen-20-ium |
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CAS Registry Number | Not Available |
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SMILES | OC1=C(Br)C2=C(CCNC3=C2C2=[NH+]CCC4=CNC(=C24)C3=O)C=C1Br |
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InChI Identifier | InChI=1S/C18H13Br2N3O2/c19-9-5-7-1-3-22-16-12(10(7)13(20)17(9)24)14-11-8(2-4-21-14)6-23-15(11)18(16)25/h5-6,22-24H,1-4H2/p+1 |
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InChI Key | WLSLCUCNBRINFC-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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HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2024-05-03 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2024-05-03 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2024-05-03 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2024-05-03 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 600.314502325, C2D6OS, simulated) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2024-05-03 | View Spectrum |
| Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Classification | Not classified |
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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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