Record Information |
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Version | 1.0 |
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Created at | 2023-10-05 17:47:58 UTC |
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Updated at | 2024-05-05 00:33:43 UTC |
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NP-MRD ID | NP0331922 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 14-methyl-discorhabdin C |
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Description | Not Available |
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Structure | CC1=C2CC[NH+]=C3C2=C(N1)C(=O)C1=C3C2(CCN1)C=C(Br)C(=O)C(Br)=C2 InChI=1S/C19H15Br2N3O2/c1-8-9-2-4-22-14-12(9)15(24-8)18(26)16-13(14)19(3-5-23-16)6-10(20)17(25)11(21)7-19/h6-7,23-24H,2-5H2,1H3/p+1 |
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Synonyms | Not Available |
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Chemical Formula | C19H16Br2N3O2 |
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Average Mass | 478.1630 Da |
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Monoisotopic Mass | 475.96038 Da |
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IUPAC Name | 3,5-dibromo-11'-methyl-4,8'-dioxo-6',10',15'-triazaspiro[cyclohexane-1,3'-tetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadecane]-1'(15'),2,2'(7'),5,9'(16'),11'-hexaen-15'-ium |
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Traditional Name | 3,5-dibromo-11'-methyl-4,8'-dioxo-6',10',15'-triazaspiro[cyclohexane-1,3'-tetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadecane]-1'(15'),2,2'(7'),5,9'(16'),11'-hexaen-15'-ium |
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CAS Registry Number | Not Available |
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SMILES | CC1=C2CC[NH+]=C3C2=C(N1)C(=O)C1=C3C2(CCN1)C=C(Br)C(=O)C(Br)=C2 |
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InChI Identifier | InChI=1S/C19H15Br2N3O2/c1-8-9-2-4-22-14-12(9)15(24-8)18(26)16-13(14)19(3-5-23-16)6-10(20)17(25)11(21)7-19/h6-7,23-24H,2-5H2,1H3/p+1 |
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InChI Key | OUUSFHFFHAYDMJ-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 | 1D NMR | 13C NMR Spectrum (1D, 151 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 | 2D NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, DMSO, simulated) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2023-10-05 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, DMSO, simulated) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2023-10-05 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, DMSO, simulated) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2023-10-05 | 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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