| SpectraBase Compound ID | BpTHZuTyrei |
|---|---|
| InChI | InChI=1S/C66H94N13O17P.CN.Co/c1-31-22-41-42(23-32(31)2)79(30-74-41)61-56(90)57(43(94-61)29-93-53(89)19-18-52(87)88)96-97(91,92)95-33(3)28-73-51(86)20-21-63(8)39(24-48(70)83)60-66(11)65(10,27-50(72)85)38(14-17-47(69)82)55(78-66)35(5)59-64(9,26-49(71)84)36(12-15-45(67)80)40(75-59)25-44-62(6,7)37(13-16-46(68)81)54(76-44)34(4)58(63)77-60;1-2;/h22-23,25,30,33,36-39,43,56-57,60-61,90H,12-21,24,26-29H2,1-11H3,(H16,67,68,69,70,71,72,73,75,76,77,78,80,81,82,83,84,85,86,87,88,91,92);;/q;;+2/p-1/t33-,36-,37-,38-,39+,43-,56-,57-,60-,61+,63-,64+,65+,66-;;/m1../s1 |
| InChIKey | QCPYNWAMQQGXNB-ODCXJIDLSA-M |
| Mol Weight | 1456.5 g/mol |
| Molecular Formula | C67H93CoN14O17P |
| Exact Mass | 1455.591269 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 180R4y2noL8 |
|---|---|
| Name | CO(BETA)-CYANO-O-5R-SUCCINYL-COBALAMIN |
| Compound Number | 4C |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C67H92CoN14O17P |
| InChI | InChI=1S/C66H94N13O17P.CN.Co/c1-31-22-41-42(23-32(31)2)79(30-74-41)61-56(90)57(43(94-61)29-93-53(89)19-18-52(87)88)96-97(91,92)95-33(3)28-73-51(86)20-21-63(8)39(24-48(70)83)60-66(11)65(10,27-50(72)85)38(14-17-47(69)82)55(78-66)35(5)59-64(9,26-49(71)84)36(12-15-45(67)80)40(75-59)25-44-62(6,7)37(13-16-46(68)81)54(76-44)34(4)58(63)77-60;1-2;/h22-23,25,30,33,36-39,43,56-57,60-61,90H,12-21,24,26-29H2,1-11H3,(H16,67,68,69,70,71,72,73,75,76,77,78,80,81,82,83,84,85,86,87,88,91,92);;/q;;+2/p-1/t33-,36-,37-,38-,39+,43-,56-,57-,60-,61+,63-,64+,65+,66-;;/m1../s1 |
| InChIKey | QCPYNWAMQQGXNB-ODCXJIDLSA-M |
| Literature Reference Author | R.B.HANNAK,S.GSCHOESSER,K.WURST,B.KRAEUTLER |
| Literature Reference Citation | MH.CHEM.,138,899(2007) |
| Literature Reference DOI | 10.1007/s00706-007-0752-9 |
| Molecular Weight | 1455.458 g/mol |
| Sample ID | 68672 |
| Solvent | D2O |