Record Information |
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Version | 1.0 |
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Created at | 2023-11-14 00:02:09 UTC |
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Updated at | 2024-05-05 00:33:47 UTC |
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NP-MRD ID | NP0332105 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-(6S)-N-13-methyldiscorhabdin E |
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Description | Not Available |
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Structure | CN1C=C2CC[NH+]=C3C2=C1C(=O)C1=C3[C@@]2(CCN1)C=CC(=O)C(Br)=C2 InChI=1S/C19H16BrN3O2/c1-23-9-10-3-6-21-15-13(10)17(23)18(25)16-14(15)19(5-7-22-16)4-2-12(24)11(20)8-19/h2,4,8-9,22H,3,5-7H2,1H3/p+1/t19-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C19H17BrN3O2 |
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Average Mass | 399.2670 Da |
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Monoisotopic Mass | 398.04987 Da |
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IUPAC Name | (1S)-3-bromo-10'-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 | (1S)-3-bromo-10'-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 | CN1C=C2CC[NH+]=C3C2=C1C(=O)C1=C3[C@@]2(CCN1)C=CC(=O)C(Br)=C2 |
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InChI Identifier | InChI=1S/C19H16BrN3O2/c1-23-9-10-3-6-21-15-13(10)17(23)18(25)16-14(15)19(5-7-22-16)4-2-12(24)11(20)8-19/h2,4,8-9,22H,3,5-7H2,1H3/p+1/t19-/m1/s1 |
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InChI Key | CVZLRMWAEUMAFO-LJQANCHMSA-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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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 | 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 | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2023-11-14 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2023-11-14 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2023-11-14 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2023-11-14 | 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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