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AERUGINOSIN_DA642A;L-ORTHO-CL-HPLA-L-PHE-L-CHOI-AGMATINE;MAJOR_ROTAMER;TRANS
SpectraBase Compound ID LTU7dnT094y
InChI InChI=1S/C32H43ClN6O6/c33-23-14-20(8-11-27(23)41)16-28(42)30(44)38-24(15-19-6-2-1-3-7-19)31(45)39-25-18-22(40)10-9-21(25)17-26(39)29(43)36-12-4-5-13-37-32(34)35/h1-3,6-8,11,14,21-22,24-26,28,40-42H,4-5,9-10,12-13,15-18H2,(H,36,43)(H,38,44)(H4,34,35,37)/t21-,22+,24-,25-,26-,28-/m0/s1
InChIKey LNFDGLKYPWLQGX-CFWNRGJUSA-N
Mol Weight 643.2 g/mol
Molecular Formula C32H43ClN6O6
Exact Mass 642.293261 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID L8qznRZfUNl
Name AERUGINOSIN_DA642A;L-ORTHO-CL-HPLA-L-PHE-L-CHOI-AGMATINE;MINOR_ROTAMER
Compound Number 3
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C32H43ClN6O6
InChI InChI=1S/C32H43ClN6O6/c33-23-14-20(8-11-27(23)41)16-28(42)30(44)38-24(15-19-6-2-1-3-7-19)31(45)39-25-18-22(40)10-9-21(25)17-26(39)29(43)36-12-4-5-13-37-32(34)35/h1-3,6-8,11,14,21-22,24-26,28,40-42H,4-5,9-10,12-13,15-18H2,(H,36,43)(H,38,44)(H4,34,35,37)/t21-,22+,24-,25-,26-,28-/m0/s1
InChIKey LNFDGLKYPWLQGX-CFWNRGJUSA-N
Literature Reference Author S.ADIV,S.CARMELI
Literature Reference Citation J.NAT.PROD.,76,2307(2013)
Literature Reference DOI 10.1021/np4006844
Molecular Weight 643.183 g/mol
Solvent DMSO-D6
Source File Reference UWMZ43594