HEMICHOLINIUM-15(4303-88-2) 13C NMR
Product NameHEMICHOLINIUM-15
CAS4303-88-2
Molecular FormulaC12H18BrNO2
Molecular Weight288.18
InChIInChI=1S/C12H18NO2.BrH/c1-13(2)8-9-15-12(14,10-13)11-6-4-3-5-7-11;/h3-7,14H,8-10H2,1-2H3;1H/q+1;/p-1
InChIKey VQGRNOCAQVTQAI-UHFFFAOYSA-M
SmilesC1(=CC=CC=C1)C1(O)OCC[N+](C)(C)C1.[Br-]
400 MHz in DMSO-d6
-
1H NMR 399.65 MHz C12 H18 Br N O2 0.037 g : 0.5 ml DMSO-d6 2-hydroxy-4,4-dimethyl-2-phenylmorpholinium bromide 
Assign. Shift(ppm)
A 7.585 B 7.43 C 7.32 D 4.423 E 4.085 F 3.685 G 3.63 J *1 3.471 K 3.309 L *1 3.226
Hz ppm Int.3036.99 7.600 271 3035.16 7.595 266 3028.81 7.579 383 3027.34 7.575 347 2975.34 7.445 370 2969.48 7.431 314 2967.65 7.426 571 2927.98 7.327 347 2925.78 7.321 355 1781.74 4.459 39 1774.41 4.440 53 1773.80 4.439 54 1773.44 4.438 55 1767.46 4.423 80 1760.74 4.406 86 1753.66 4.388 48 1637.94 4.099 91 1625.00 4.067 81 1479.74 3.703 145 1466.80 3.671 169 1462.16 3.659 34 1453.61 3.638 200 1448.36 3.625 184 1387.21 3.472 1000 1330.81 3.330 114 1329.10 3.326 114 1317.75 3.298 101 1315.92 3.293 100 1289.55 3.227 799
in D2O
in DMSO-d6
KBr disc
4880 A,200 M,powder
