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Thiepin 1,1-dioxide(16301-89-6) 1H NMR
Product NameThiepin 1,1-dioxide
CAS16301-89-6
Molecular FormulaC6H6O2S
Molecular Weight142.18
InChIInChI=1S/C6H6O2S/c7-9(8)5-3-1-2-4-6-9/h1-6H
InChIKey LYWWPHRTUAGKIZ-UHFFFAOYSA-N
SmilesS1(=O)(=O)C=CC=CC=C1
-
Parameter ppm Hz
D(A) 7.125 D(B) 6.994 D(C) 6.677 J(A,A') 11.98 J(A,B) 6.96 J(A,B') 0.35 J(A,C) 0.57 J(A,C') 0.94 J(A',B) 0.35 J(A',B') 6.96 J(A',C) 0.94 J(A',C') 0.57 J(B,B') 0.44 J(B,C) 10.70 J(B,C') -0.54 J(B',C) -0.54 J(B',C') 10.70 J(C,C') 2.29 WILLIAMSON,M.P. ET AL. J.MAGN.RESON. 2, 50 (1970)Spectral Code: 1H NMR : parameter in CDCl3