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AERUGINOSIN_DA688;D-ORTHO-CL-HPLA-D-LEU-L-CHOI-6-SULFATE-AGMATINE;MAJOR_ROTAMER;TRANS
SpectraBase Compound ID 9UyXOZzi2ho
InChI InChI=1S/C29H45ClN6O9S/c1-16(2)11-21(35-27(40)25(38)13-17-5-8-24(37)20(30)12-17)28(41)36-22-15-19(45-46(42,43)44)7-6-18(22)14-23(36)26(39)33-9-3-4-10-34-29(31)32/h5,8,12,16,18-19,21-23,25,37-38H,3-4,6-7,9-11,13-15H2,1-2H3,(H,33,39)(H,35,40)(H4,31,32,34)(H,42,43,44)/t18-,19+,21+,22-,23-,25+/m0/s1
InChIKey QINSXEZKRIOXRD-JDAMQYKPSA-N
Mol Weight 689.2 g/mol
Molecular Formula C29H45ClN6O9S
Exact Mass 688.265726 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CzYP4TQvKad
Name AERUGINOSIN_DA688;D-ORTHO-CL-HPLA-D-LEU-L-CHOI-6-SULFATE-AGMATINE;MAJOR_ROTAMER;TRANS
Compound Number 5
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C29H45ClN6O9S
InChI InChI=1S/C29H45ClN6O9S/c1-16(2)11-21(35-27(40)25(38)13-17-5-8-24(37)20(30)12-17)28(41)36-22-15-19(45-46(42,43)44)7-6-18(22)14-23(36)26(39)33-9-3-4-10-34-29(31)32/h5,8,12,16,18-19,21-23,25,37-38H,3-4,6-7,9-11,13-15H2,1-2H3,(H,33,39)(H,35,40)(H4,31,32,34)(H,42,43,44)/t18-,19+,21+,22-,23-,25+/m0/s1
InChIKey QINSXEZKRIOXRD-JDAMQYKPSA-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 689.224 g/mol
Solvent DMSO-D6
Source File Reference UWMZ43599