![N-[2-[4-BENZYL-5-OXO-(2R)-[2-PHENYL-(1S)-(3-PHENYLUREIDO)-ETHYL]-PIPERAZIN-1-YL]-ACETYL]-ORN(Z)-NH-BN](/api/spectrum/IePARxFgUSD/structure.png?h=300&w=458 "N-[2-[4-BENZYL-5-OXO-(2R)-[2-PHENYL-(1S)-(3-PHENYLUREIDO)-ETHYL]-PIPERAZIN-1-YL]-ACETYL]-ORN(Z)-NH-BN")
| SpectraBase Compound ID | 7sUSD1WgOoK |
|---|---|
| InChI | InChI=1S/C48H53N7O6/c56-44(52-41(46(58)50-30-37-19-8-2-9-20-37)27-16-28-49-48(60)61-35-39-23-12-4-13-24-39)33-54-34-45(57)55(31-38-21-10-3-11-22-38)32-43(54)42(29-36-17-6-1-7-18-36)53-47(59)51-40-25-14-5-15-26-40/h1-15,17-26,41-43H,16,27-35H2,(H,49,60)(H,50,58)(H,52,56)(H2,51,53,59)/t41?,42-,43+/m0/s1 |
| InChIKey | BXBXVLRJUNAWKC-IEZDNMIOSA-N |
| Mol Weight | 824.0 g/mol |
| Molecular Formula | C48H53N7O6 |
| Exact Mass | 823.405732 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IePARxFgUSD |
|---|---|
| Name | N-[2-[4-BENZYL-5-OXO-(2R)-[2-PHENYL-(1S)-(3-PHENYLUREIDO)-ETHYL]-PIPERAZIN-1-YL]-ACETYL]-ORN(Z)-NH-BN |
| Compound Number | 17A |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C48H53N7O6 |
| InChI | InChI=1S/C48H53N7O6/c56-44(52-41(46(58)50-30-37-19-8-2-9-20-37)27-16-28-49-48(60)61-35-39-23-12-4-13-24-39)33-54-34-45(57)55(31-38-21-10-3-11-22-38)32-43(54)42(29-36-17-6-1-7-18-36)53-47(59)51-40-25-14-5-15-26-40/h1-15,17-26,41-43H,16,27-35H2,(H,49,60)(H,50,58)(H,52,56)(H2,51,53,59)/t41?,42-,43+/m0/s1 |
| InChIKey | BXBXVLRJUNAWKC-IEZDNMIOSA-N |
| Literature Reference Author | A.M.VALDIVIELSO,M.T.GARCIA-LOPEZ,M.GUTIERREZ-RODRIGUEZ,R.HER RANZ |
| Literature Reference Citation | MOLECULES,19,4814(2014) |
| Literature Reference DOI | 10.3390/molecules19044814 |
| Molecular Weight | 823.992 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWBT14788 |