| SpectraBase Compound ID | 9A6rEJtfN89 |
|---|---|
| InChI | InChI=1S/C17H22Br2N6O3.2C2HF3O2/c18-12-6-10(7-13(19)15(12)28-5-1-3-20)8-14(25-27)16(26)22-4-2-11-9-23-17(21)24-11;2*3-2(4,5)1(6)7/h6-7,9,27H,1-5,8,20H2,(H,22,26)(H3,21,23,24);2*(H,6,7)/b25-14-;; |
| InChIKey | COAGPRSBPYGEHA-DMWRXXGESA-N |
| Mol Weight | 746.256 g/mol |
| Molecular Formula | C21H24Br2F6N6O7 |
| Exact Mass | 743.997742 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JoUAyjh2IXu |
|---|---|
| Name | PUREALIDIN-A |
| Compound Number | 4 |
| Copyright | Copyright © 2016-2025 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C21H23Br2F6N6O7 |
| InChI | InChI=1S/C17H22Br2N6O3.2C2HF3O2/c18-12-6-10(7-13(19)15(12)28-5-1-3-20)8-14(25-27)16(26)22-4-2-11-9-23-17(21)24-11;2*3-2(4,5)1(6)7/h6-7,9,27H,1-5,8,20H2,(H,22,26)(H3,21,23,24);2*(H,6,7)/b25-14-;; |
| InChIKey | COAGPRSBPYGEHA-DMWRXXGESA-N |
| Literature Reference Author | M.TSUDA,H.SHIGEMORI,M.ISHIBASHI,J.KOBAYASHI |
| Literature Reference Citation | J.NAT.PROD.,55,1325(1992) |
| Literature Reference DOI | 10.1021/np50087a026 |
| Molecular Weight | 745.248 g/mol |
| Solvent | DMSO-D6 |
| Source File Reference | UWTS499 |