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N-[2-[4-BENZYL-5-OXO-(2R)-[2-PHENYL-(1S)-(3-PHENYLUREIDO)-ETHYL]-PIPERAZIN-1-YL]-ACETYL]-ARG(PBF)-NH-BN
SpectraBase Compound ID FtSVDNahks8
InChI InChI=1S/C54H65N9O7S/c1-36-37(2)50(38(3)43-30-54(4,5)70-49(36)43)71(68,69)61-52(55)56-28-18-27-44(51(66)57-31-40-21-12-7-13-22-40)59-47(64)34-62-35-48(65)63(32-41-23-14-8-15-24-41)33-46(62)45(29-39-19-10-6-11-20-39)60-53(67)58-42-25-16-9-17-26-42/h6-17,19-26,44-46H,18,27-35H2,1-5H3,(H,57,66)(H,59,64)(H3,55,56,61)(H2,58,60,67)/t44?,45-,46+/m0/s1
InChIKey DUBOYLOOSWMGMO-HJZMVZFNSA-N
Mol Weight 984.2 g/mol
Molecular Formula C54H65N9O7S
Exact Mass 983.472767 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BjoN4TiRKfI
Name N-[2-[4-BENZYL-5-OXO-(2R)-[2-PHENYL-(1S)-(3-PHENYLUREIDO)-ETHYL]-PIPERAZIN-1-YL]-ACETYL]-ARG(PBF)-NH-BN
Compound Number 17C
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C54H65N9O7S
InChI InChI=1S/C54H65N9O7S/c1-36-37(2)50(38(3)43-30-54(4,5)70-49(36)43)71(68,69)61-52(55)56-28-18-27-44(51(66)57-31-40-21-12-7-13-22-40)59-47(64)34-62-35-48(65)63(32-41-23-14-8-15-24-41)33-46(62)45(29-39-19-10-6-11-20-39)60-53(67)58-42-25-16-9-17-26-42/h6-17,19-26,44-46H,18,27-35H2,1-5H3,(H,57,66)(H,59,64)(H3,55,56,61)(H2,58,60,67)/t44?,45-,46+/m0/s1
InChIKey DUBOYLOOSWMGMO-HJZMVZFNSA-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 984.226 g/mol
Solvent CDCl3
Source File Reference UWBT14792