| SpectraBase Compound ID | BQLwCs75tpC |
|---|---|
| InChI | InChI=1S/C47H87N7O8S4.C2HF3O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-64-32-38(46(61)62-7)53-44(59)39-24-23-26-54(39)45(60)36(29-34(2)3)50-41(56)31-49-42(57)35(25-28-63-8)52-43(58)37(51-40(55)30-48)33-65-66-47(4,5)6;3-2(4,5)1(6)7/h34-39H,9-33,48H2,1-8H3,(H,49,57)(H,50,56)(H,51,55)(H,52,58)(H,53,59);(H,6,7)/t35-,36+,37-,38+,39+;/m1./s1 |
| InChIKey | VPVYQUXFUZCRBD-YFRKEHDMSA-N |
| Mol Weight | 1120.5 g/mol |
| Molecular Formula | C49H88F3N7O10S4 |
| Exact Mass | 1119.542761 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | D7jhF5c6zjW |
|---|---|
| Name | GLYCYL-S-TERT.-BUTYLTHIO-L-CYSTEYL-L-METHIONYLGLYCYL-L-LEUCYL-L-PROLYL-S-HEXADECYL-L-CYSTEINE-METHYLESTER-HYDROTRIFLUOROACETATE |
| Compound Number | 58 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C49H88F3N7O10S4 |
| InChI | InChI=1S/C47H87N7O8S4.C2HF3O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-64-32-38(46(61)62-7)53-44(59)39-24-23-26-54(39)45(60)36(29-34(2)3)50-41(56)31-49-42(57)35(25-28-63-8)52-43(58)37(51-40(55)30-48)33-65-66-47(4,5)6;3-2(4,5)1(6)7/h34-39H,9-33,48H2,1-8H3,(H,49,57)(H,50,56)(H,51,55)(H,52,58)(H,53,59);(H,6,7)/t35-,36+,37-,38+,39+;/m1./s1 |
| InChIKey | VPVYQUXFUZCRBD-YFRKEHDMSA-N |
| Literature Reference Author | K.KUHN,D.J.OWEN,B.BADER,A.WITTINGHOFER,J.KUHLMANN,H.WALDMANN |
| Literature Reference Citation | J.AM.CHEM.SOC.,123,1023(2001) |
| Literature Reference DOI | 10.1021/ja002723o |
| Molecular Weight | 1120.514 g/mol |
| Solvent | CD3OD |
| Source File Reference | UWSI23447 |