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N-[2-[4-BENZYL-5-OXO-(2R)-[2-PHENYL-(1S)-(3-PHENYLUREIDO)-ETHYL]-PIPERAZIN-1-YL]-ACETYL]-LYS(Z)-NH-BN
SpectraBase Compound ID W9sAIZVQfZ
InChI InChI=1S/C49H55N7O6/c57-45(53-42(47(59)51-31-38-20-8-2-9-21-38)28-16-17-29-50-49(61)62-36-40-24-12-4-13-25-40)34-55-35-46(58)56(32-39-22-10-3-11-23-39)33-44(55)43(30-37-18-6-1-7-19-37)54-48(60)52-41-26-14-5-15-27-41/h1-15,18-27,42-44H,16-17,28-36H2,(H,50,61)(H,51,59)(H,53,57)(H2,52,54,60)/t42?,43-,44+/m0/s1
InChIKey PLAFHBNULZZDNQ-AYWDICMXSA-N
Mol Weight 838.0 g/mol
Molecular Formula C49H55N7O6
Exact Mass 837.421383 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID A4YeSLjm7Gx
Name N-[2-[4-BENZYL-5-OXO-(2R)-[2-PHENYL-(1S)-(3-PHENYLUREIDO)-ETHYL]-PIPERAZIN-1-YL]-ACETYL]-LYS(Z)-NH-BN
Compound Number 17B
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C49H55N7O6
InChI InChI=1S/C49H55N7O6/c57-45(53-42(47(59)51-31-38-20-8-2-9-21-38)28-16-17-29-50-49(61)62-36-40-24-12-4-13-25-40)34-55-35-46(58)56(32-39-22-10-3-11-23-39)33-44(55)43(30-37-18-6-1-7-19-37)54-48(60)52-41-26-14-5-15-27-41/h1-15,18-27,42-44H,16-17,28-36H2,(H,50,61)(H,51,59)(H,53,57)(H2,52,54,60)/t42?,43-,44+/m0/s1
InChIKey PLAFHBNULZZDNQ-AYWDICMXSA-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 838.019 g/mol
Solvent CDCl3
Source File Reference UWBT14790