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N-[2-[4-BENZYL-(2S)-[(1S)-AMINO]-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-LYS(Z)-NH-BN-HYDROCHLORIDE
SpectraBase Compound ID J8BIMnRA8fQ
InChI InChI=1S/C42H50N6O5.ClH/c43-36(25-32-15-5-1-6-16-32)38-28-48(27-34-19-9-3-10-20-34)40(50)30-47(38)29-39(49)46-37(41(51)45-26-33-17-7-2-8-18-33)23-13-14-24-44-42(52)53-31-35-21-11-4-12-22-35;/h1-12,15-22,36-38H,13-14,23-31,43H2,(H,44,52)(H,45,51)(H,46,49);1H/t36-,37?,38-;/m0./s1
InChIKey IUFTXEBUEGDNRC-QZLUKGTOSA-N
Mol Weight 755.4 g/mol
Molecular Formula C42H51ClN6O5
Exact Mass 754.360946 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CygoOd1qWpK
Name N-[2-[4-BENZYL-(2S)-[(1S)-AMINO]-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-LYS(Z)-NH-BN-HYDROCHLORIDE
Compound Number 16B
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C42H51ClN6O5
InChI InChI=1S/C42H50N6O5.ClH/c43-36(25-32-15-5-1-6-16-32)38-28-48(27-34-19-9-3-10-20-34)40(50)30-47(38)29-39(49)46-37(41(51)45-26-33-17-7-2-8-18-33)23-13-14-24-44-42(52)53-31-35-21-11-4-12-22-35;/h1-12,15-22,36-38H,13-14,23-31,43H2,(H,44,52)(H,45,51)(H,46,49);1H/t36-,37?,38-;/m0./s1
InChIKey IUFTXEBUEGDNRC-QZLUKGTOSA-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 755.357 g/mol
Solvent DMSO-D6
Source File Reference UWBT14785