![[3,4-(13)C2]-2-BUTYNOYL-COA](/api/spectrum/3KaZNoAIZwi/structure.png?h=300&w=458 "[3,4-(13)C2]-2-BUTYNOYL-COA")
| SpectraBase Compound ID | 5P2vmIUtYx0 |
|---|---|
| InChI | InChI=1S/C25H38N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20-,24-/m0/s1/i1+1,4+1 |
| InChIKey | JVJMBGZQTGXPSX-ZIJSSYANSA-N |
| Mol Weight | 835.6 g/mol |
| Molecular Formula | C2313C2H38N7O17P3S |
| Exact Mass | 835.132485 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3KaZNoAIZwi |
|---|---|
| Name | [3,4-(13)C2]-2-BUTYNOYL-COA |
| Compound Number | 22 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C25H34N7O17P3S |
| InChI | InChI=1S/C25H38N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20-,24-/m0/s1/i1+1,4+1 |
| InChIKey | JVJMBGZQTGXPSX-ZIJSSYANSA-N |
| Literature Reference Author | S.DAKOJI,I.SHIN,D.F.BECKER,M.T.STANKOVICH,H.W.LIU |
| Literature Reference Citation | J.AM.CHEM.SOC.,118,10971(1996) |
| Literature Reference DOI | 10.1021/ja962532e |
| Molecular Weight | 829.563 g/mol |
| Sample ID | 53542 |
| Solvent | D2O |