| SpectraBase Compound ID | BbQ4v3WyqWP |
|---|---|
| InChI | InChI=1S/C39H54N6O10S2.2Na/c1-9-26-22(5)38(48)44-30(26)17-28-24(7)36(20(3)15-34(46)40-11-13-56(50,51)52)32(42-28)19-33-37(21(4)16-35(47)41-12-14-57(53,54)55)25(8)29(43-33)18-31-27(10-2)23(6)39(49)45-31;;/h17-18,20-21,42-43H,9-16,19H2,1-8H3,(H,40,46)(H,41,47)(H,44,48)(H,45,49)(H,50,51,52)(H,53,54,55);;/q;2*+1/p-2/b30-17-,31-18-;;/t20-,21-;;/m0../s1 |
| InChIKey | HCYPXQSTSBDLAL-NFNFJPHYSA-L |
| Mol Weight | 874.97653856 g/mol |
| Molecular Formula | C39H52N6Na2O10S2 |
| Exact Mass | 874.298173 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 70BbMd29WPS |
|---|---|
| Name | DI-SODIUM-BIS-TAURO-(BETA-S,BETA'-S)-DIMETHYL-MESO-BILIRUBINATE-XIII-ALPHA |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C39H52N6Na2O10S2 |
| InChI | InChI=1S/C39H54N6O10S2.2Na/c1-9-26-22(5)38(48)44-30(26)17-28-24(7)36(20(3)15-34(46)40-11-13-56(50,51)52)32(42-28)19-33-37(21(4)16-35(47)41-12-14-57(53,54)55)25(8)29(43-33)18-31-27(10-2)23(6)39(49)45-31;;/h17-18,20-21,42-43H,9-16,19H2,1-8H3,(H,40,46)(H,41,47)(H,44,48)(H,45,49)(H,50,51,52)(H,53,54,55);;/q;2*+1/p-2/b30-17-,31-18-;;/t20-,21-;;/m0../s1 |
| InChIKey | HCYPXQSTSBDLAL-NFNFJPHYSA-L |
| Literature Reference Author | S.E.BOIADJIEV,D.A.LIGHTNER |
| Literature Reference Citation | MH.CHEM.,134,51(2003) |
| Literature Reference DOI | 10.1007/s00706-002-0511-x |
| Molecular Weight | 874.976 g/mol |
| Solvent | DMSO-D6 |
| Source File Reference | UWKP5244 |