Record Information |
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Version | 1.0 |
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Created at | 2024-02-21 04:27:30 UTC |
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Updated at | 2024-04-19 10:10:31 UTC |
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NP-MRD ID | NP0332528 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Kinanthraquinone D |
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Description | Not Available |
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Structure | COC1=C(OC)C2=C(C=C1)C(=O)C1=C(C(O)=CC(\C=C(\C)CC(N)=O)=C1O)C2=O InChI=1S/C21H19NO7/c1-9(7-14(22)24)6-10-8-12(23)16-17(18(10)25)19(26)11-4-5-13(28-2)21(29-3)15(11)20(16)27/h4-6,8,23,25H,7H2,1-3H3,(H2,22,24)/b9-6- |
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Synonyms | Not Available |
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Chemical Formula | C21H19NO7 |
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Average Mass | 397.3830 Da |
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Monoisotopic Mass | 397.11615 Da |
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IUPAC Name | (3Z)-4-(1,4-dihydroxy-5,6-dimethoxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-3-methylbut-3-enamide |
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Traditional Name | (3Z)-4-(1,4-dihydroxy-5,6-dimethoxy-9,10-dioxoanthracen-2-yl)-3-methylbut-3-enamide |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(OC)C2=C(C=C1)C(=O)C1=C(C(O)=CC(\C=C(\C)CC(N)=O)=C1O)C2=O |
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InChI Identifier | InChI=1S/C21H19NO7/c1-9(7-14(22)24)6-10-8-12(23)16-17(18(10)25)19(26)11-4-5-13(28-2)21(29-3)15(11)20(16)27/h4-6,8,23,25H,7H2,1-3H3,(H2,22,24)/b9-6- |
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InChI Key | IXKIQEQIAFLKDF-TWGQIWQCSA-N |
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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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1D NMR | [1H, ] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | Not Available | RIKEN | Katsuyuki Sakai | 2024-02-21 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | Not Available | RIKEN | Katsuyuki Sakai | 2024-02-21 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | Not Available | RIKEN | Katsuyuki Sakai | 2024-02-21 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | Not Available | RIKEN | Katsuyuki Sakai | 2024-02-21 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | Not Available | RIKEN | Katsuyuki Sakai | 2024-02-21 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 126 MHz, C2D6OS, experimental) | Not Available | RIKEN | Katsuyuki Sakai | 2024-02-21 | View Spectrum | HMQC NMR | [1H, 15N] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | Not Available | RIKEN | Katsuyuki Sakai | 2024-02-21 | View Spectrum |
| Predicted Spectra |
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| Not Available | 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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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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