HEMICHOLINIUM-3(312-45-8) 13C NMR
Product NameHEMICHOLINIUM-3
CAS312-45-8
Molecular FormulaC24H34N2O4.2Br
Molecular Weight574.351
InChIInChI=1S/C24H34N2O4.2BrH/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24;;/h5-12,27-28H,13-18H2,1-4H3;2*1H/q+2;;/p-2
InChIKey OPYKHUMNFAMIBL-UHFFFAOYSA-L
SmilesC1(=CC=C(C2C=CC(C3(O)OCC[N+](C)(C)C3)=CC=2)C=C1)C1(O)OCC[N+](C)(C)C1.[Br-].[Br-]
400 MHz in DMSO-d6(at 60C)
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1H NMR 399.65 MHz C24 H34 Br2 N2 O4 0.041 g : 0.5 ml DMSO-d6 at 60C 2,2'-(4,4'-biphenylene)bis(2-hydroxy-4,4-dimethylmorpholinium bromide) 
Assign. Shift(ppm)
A *1 7.755 B *1 7.691 C 7.25 D *2 4.475 E *2 4.10 F *3 3.755 G 3.67 J *4 3.515 K *3 3.379 L *4 3.265 ASSIGNED BY C-H COSY
Hz ppm Int.3104.86 7.769 269 3096.31 7.748 520 3077.03 7.700 524 3075.07 7.695 171 3070.31 7.683 135 3068.48 7.678 303 2899.05 7.254 225 1801.27 4.508 36 1795.17 4.492 52 1793.09 4.487 40 1787.35 4.473 76 1782.47 4.461 53 1780.64 4.456 35 1778.69 4.451 47 1778.44 4.450 47 1773.19 4.437 49 1646.24 4.120 96 1633.18 4.087 73 1632.81 4.086 73 1507.81 3.773 123 1494.87 3.741 147 1475.83 3.693 99 1475.46 3.692 98 1471.80 3.683 149 1470.95 3.681 147 1469.73 3.678 142 1466.55 3.670 183 1458.50 3.650 33 1404.91 3.516 1000 1396.48 3.495 32 1356.45 3.395 124 1343.51 3.362 109 1304.93 3.266 841
in DMSO-d6
KBr disc
nujol mull
