Neostigmine Methyl Sulfate(51-60-5) 1H NMR
Product NameNeostigmine Methyl Sulfate
CAS51-60-5
Molecular FormulaC12H19N2O2.CH3O4S
Molecular Weight334.39
InChIInChI=1S/C12H19N2O2.CH4O4S/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;1-5-6(2,3)4/h6-9H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKey OSZNNLWOYWAHSS-UHFFFAOYSA-M
SmilesC1(OC(=O)N(C)C)C=CC=C([N+](C)(C)C)C=1.S([O-])(=O)(=O)OC
400 MHz in CDCl3
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1H NMR 399.65 MHz C13 H22 N2 O6 S 0.039 g : 0.5 ml CDCl3 neostigmine methylsulfate 
Assign. Shift(ppm)
A 7.837 B 7.665 C 7.581 D 7.292 E 3.742 F 3.665 G *1 3.127 J *1 2.997
Hz ppm Int.3137.82 7.852 30 3135.62 7.846 31 3135.13 7.845 31 3129.88 7.832 34 3129.27 7.831 34 3127.08 7.825 38 3065.55 7.671 48 3063.35 7.666 67 3060.91 7.659 47 3038.45 7.603 43 3030.03 7.582 80 3021.61 7.561 43 2919.31 7.305 39 2918.70 7.304 43 2917.36 7.300 40 2916.63 7.298 39 2911.01 7.284 35 2910.40 7.283 35 2909.06 7.280 37 2908.45 7.278 33 1495.48 3.742 1000 1464.97 3.666 676 1250.00 3.128 366 1198.00 2.998 360
in CDCl3
in D2O
KBr disc
nujol mull
