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N-[2-[4-BENZYL-(2R)-[(1S)-AMINO-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-ARG(PBF)-NH-BN-HYDROCHLORIDE
SpectraBase Compound ID DUvrZRLS6eX
InChI InChI=1S/C47H60N8O6S.ClH/c1-31-32(2)44(33(3)37-25-47(4,5)61-43(31)37)62(59,60)53-46(49)50-23-15-22-39(45(58)51-26-35-18-11-7-12-19-35)52-41(56)29-54-30-42(57)55(27-36-20-13-8-14-21-36)28-40(54)38(48)24-34-16-9-6-10-17-34;/h6-14,16-21,38-40H,15,22-30,48H2,1-5H3,(H,51,58)(H,52,56)(H3,49,50,53);1H/t38-,39?,40+;/m0./s1
InChIKey QKYVWXIHWHXNNE-AFMOUHCESA-N
Mol Weight 901.6 g/mol
Molecular Formula C47H61ClN8O6S
Exact Mass 900.412331 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 38dfMoKSxdq
Name N-[2-[4-BENZYL-(2R)-[(1S)-AMINO-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-ARG(PBF)-NH-BN-HYDROCHLORIDE
Compound Number 16C
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C47H61ClN8O6S
InChI InChI=1S/C47H60N8O6S.ClH/c1-31-32(2)44(33(3)37-25-47(4,5)61-43(31)37)62(59,60)53-46(49)50-23-15-22-39(45(58)51-26-35-18-11-7-12-19-35)52-41(56)29-54-30-42(57)55(27-36-20-13-8-14-21-36)28-40(54)38(48)24-34-16-9-6-10-17-34;/h6-14,16-21,38-40H,15,22-30,48H2,1-5H3,(H,51,58)(H,52,56)(H3,49,50,53);1H/t38-,39?,40+;/m0./s1
InChIKey QKYVWXIHWHXNNE-AFMOUHCESA-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 901.564 g/mol
Solvent DMSO-D6
Source File Reference UWBT14786