| SpectraBase Compound ID | JWV6QksH7X8 |
|---|---|
| InChI | InChI=1S/C22H20Br2N4O8/c23-9-5-21(17-15(33-17)13(9)29)7-11(27-35-21)19(31)25-3-1-2-4-26-20(32)12-8-22(36-28-12)6-10(24)14(30)16-18(22)34-16/h5-6,15-18H,1-4,7-8H2,(H,25,31)(H,26,32)/t15-,16-,17-,18-,21-,22-/m1/s1 |
| InChIKey | OPMAEHVWCSXSKG-GARQETNWSA-N |
| Mol Weight | 628.23 g/mol |
| Molecular Formula | C22H20Br2N4O8 |
| Exact Mass | 625.96479 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LpS1UC8VxHx |
|---|---|
| Name | CALAFIANIN |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C22H20Br2N4O8 |
| InChI | InChI=1S/C22H20Br2N4O8/c23-9-5-21(17-15(33-17)13(9)29)7-11(27-35-21)19(31)25-3-1-2-4-26-20(32)12-8-22(36-28-12)6-10(24)14(30)16-18(22)34-16/h5-6,15-18H,1-4,7-8H2,(H,25,31)(H,26,32)/t15-,16-,17-,18-,21-,22-/m1/s1 |
| InChIKey | OPMAEHVWCSXSKG-GARQETNWSA-N |
| Literature Reference Author | R.D.ENCARNACION,E.SANDOVAL,J.MALMSTROM,C.CHRISTOPHERSEN |
| Literature Reference Citation | J.NAT.PROD.,63,874(2000) |
| Literature Reference DOI | 10.1021/np990489d |
| Molecular Weight | 628.231 g/mol |
| Solvent | DMSO-D6 |
| Source File Reference | UWRU8525 |