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AEROTHIONIN
SpectraBase Compound ID LWHEr1YzI03
InChI InChI=1S/C24H26Br4N4O8/c1-37-17-11(25)7-23(19(33)15(17)27)9-13(31-39-23)21(35)29-5-3-4-6-30-22(36)14-10-24(40-32-14)8-12(26)18(38-2)16(28)20(24)34/h7-8,19-20,33-34H,3-6,9-10H2,1-2H3,(H,29,35)(H,30,36)/t19-,20-,23+,24+/m0/s1
InChIKey BJWQSQOWGBUSFC-UWXQAFAOSA-N
Mol Weight 818.11 g/mol
Molecular Formula C24H26Br4N4O8
Exact Mass 813.848416 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 52tOcft4Rgv
Name AEROTHIONIN
Compound Number 2
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C24H26Br4N4O8
InChI InChI=1S/C24H26Br4N4O8/c1-37-17-11(25)7-23(19(33)15(17)27)9-13(31-39-23)21(35)29-5-3-4-6-30-22(36)14-10-24(40-32-14)8-12(26)18(38-2)16(28)20(24)34/h7-8,19-20,33-34H,3-6,9-10H2,1-2H3,(H,29,35)(H,30,36)/t19-,20-,23+,24+/m0/s1
InChIKey BJWQSQOWGBUSFC-UWXQAFAOSA-N
Literature Reference Author J.A.KALAITZIS,R.A.DAVIS,R.J.QUINN
Literature Reference Citation MAGN.RES.CHEM.,50,749(2012)
Literature Reference DOI 10.1002/mrc.3868
Molecular Weight 818.108 g/mol
Solvent DMSO-D6
Source File Reference UWLU82353