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312-45-8

半胆碱基-3(312-45-8)核磁图(1HNMR)

产品名称:半胆碱基-3

CAS:312-45-8

分子式:C24H34N2O4.2Br

分子量: 574.351

InChI:InChI=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

Smiles:C1(=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)
    ChemicalStructure
        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

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KBr disc

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nujol mull

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