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N-[2-[5-OXO-(2R)-[2-PHENYL-(1S)-(3-PHENYLUREIDO)-ETHYL]-PIPERAZIN-1-YL]-ACETYL]-LYS(Z)-NH-BN
SpectraBase Compound ID CiwKQeNpB0p
InChI InChI=1S/C42H49N7O6/c50-38-28-49(37(27-44-38)36(25-31-15-5-1-6-16-31)48-41(53)46-34-21-11-4-12-22-34)29-39(51)47-35(40(52)45-26-32-17-7-2-8-18-32)23-13-14-24-43-42(54)55-30-33-19-9-3-10-20-33/h1-12,15-22,35-37H,13-14,23-30H2,(H,43,54)(H,44,50)(H,45,52)(H,47,51)(H2,46,48,53)/t35?,36-,37+/m0/s1
InChIKey LQRIKMMZJXRBKA-AYZHLZKXSA-N
Mol Weight 747.9 g/mol
Molecular Formula C42H49N7O6
Exact Mass 747.374432 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Jx9DpnJ0dsO
Name N-[2-[5-OXO-(2R)-[2-PHENYL-(1S)-(3-PHENYLUREIDO)-ETHYL]-PIPERAZIN-1-YL]-ACETYL]-LYS(Z)-NH-BN
Compound Number 9B
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C42H49N7O6
InChI InChI=1S/C42H49N7O6/c50-38-28-49(37(27-44-38)36(25-31-15-5-1-6-16-31)48-41(53)46-34-21-11-4-12-22-34)29-39(51)47-35(40(52)45-26-32-17-7-2-8-18-32)23-13-14-24-43-42(54)55-30-33-19-9-3-10-20-33/h1-12,15-22,35-37H,13-14,23-30H2,(H,43,54)(H,44,50)(H,45,52)(H,47,51)(H2,46,48,53)/t35?,36-,37+/m0/s1
InChIKey LQRIKMMZJXRBKA-AYZHLZKXSA-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 747.894 g/mol
Solvent CDCl3
Source File Reference UWBT14760