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N-[2-[4-BENZYL-5-OXO-(2S)-[2-PHENYL-(1S)-(3-PHENYLUREIDO)-ETHYL]-PIPERAZIN-1-YL]-ACETYL]-ORN(Z)-NH-BN
SpectraBase Compound ID BSnETMt5Hiw
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-ZLTWWWLTSA-N
Mol Weight 824.0 g/mol
Molecular Formula C48H53N7O6
Exact Mass 823.405732 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5d7xO2xojyu
Name N-[2-[4-BENZYL-5-OXO-(2S)-[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-ZLTWWWLTSA-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 UWBT14789