Thiamine disulfide(67-16-3) IR1
Product NameThiamine disulfide
CAS67-16-3
Molecular FormulaC24H34N8O4S2
Molecular Weight562.71
InChIInChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)
InChIKey GFEGEDUIIYDMOX-UHFFFAOYSA-N
SmilesS(C(CCO)=C(N(CC1=CN=C(C)N=C1N)C=O)C)SC(CCO)=C(N(CC1=CN=C(C)N=C1N)C=O)C
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Assign. Shift(ppm)
A 7.863 B 7.827 C 6.75 D 4.71 E 4.34 F 3.35 G 2.40 J 2.304 K 1.967Spectral Code: 1H NMR : 400 MHz in DMSO-d6
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ppm Int. Assign.
166.34 661 1 163.11 528 2 161.91 712 3 155.88 528 4 136.06 124 5 132.28 560 6 108.04 769 7 58.69 747 8 39.54 593 9 33.67 339 10 25.14 1000 11 18.49 839 12Spectral Code: 13C NMR : in DMSO-d6
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Spectral Code: IR : KBr disc
