Trigonelline hydrochloride(6138-41-6) IR1
Product NameTrigonelline hydrochloride
CAS6138-41-6
Molecular FormulaC7H8ClNO2
Molecular Weight173.6
InChIInChI=1S/C7H7NO2.ClH/c1-8-4-2-3-6(5-8)7(9)10;/h2-5H,1H3;1H
InChIKey TZSYLWAXZMNUJB-UHFFFAOYSA-N
SmilesC1=[N+](C)C=CC=C1C([O-])=O.[H]Cl
400 MHz in D2O
-
1H NMR 399.65 MHz C7 H7 N O2 0.046 g : 0.5 ml D2O 1-methylpyridinium-3-carboxylate hydrochloride 
Assign. Shift(ppm)
A 9.427 B 9.04 C 8.228 D 4.525
Hz ppm Int.3767.24 9.427 204 3616.94 9.051 215 3615.72 9.048 230 3615.26 9.047 214 3609.92 9.033 233 3609.47 9.032 223 3608.86 9.031 197 3608.25 9.029 208 3295.14 8.246 73 3288.27 8.228 96 3280.94 8.210 68 1808.47 4.526 1000
in D2O
KBr disc
nujol mull
