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94-12-2

对氨基苯甲酸异丙酯(94-12-2)核磁图(13CNMR)

分子式:C10H13NO2

分子量: 179.22

InChI:InChI=1S/C10H13NO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H3

InChIKey: NBFQYHKHPBMJJV-UHFFFAOYSA-N

Smiles:C(OCCC)(=O)C1=CC=C(N)C=C1

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    Mass

    MS-NW-2075          
    propyl p-aminobenzoate
    C10H13NO2           (Mass of molecular ion:    179)
    

       Source Temperature: 250 °C
       Sample Temperature: 170 °C
       Reservoir, 75 eV
    

          18.0       1.3
          27.0       4.2
          28.0       1.9
          38.0       1.2
          39.0       6.5
          41.0       4.3
          42.0       1.0
          43.0       1.4
          52.0       1.3
          63.0       2.0
          64.0       2.3
          65.0      17.4
          66.0       2.4
          91.0       2.2
          92.0      20.0
          93.0       3.4
         108.0       1.3
         120.0     100.0
         121.0      10.1
         137.0      53.1
         138.0       4.5
         150.0       1.5
         162.0       1.1
         179.0      30.6
         180.0       3.4
    

400 MHz in CDCl3

90 MHz in CDCl3

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    1H NMR 399.65 MHz
    C10 H13 N O2 0.039 g : 0.5 ml CDCl3
    propyl p-aminobenzoate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.857 B 6.631 C 4.217 D 4.12 E 1.756 F 1.007

         Hz     ppm     Int.
    

       3147.09   7.875     74
       3144.65   7.869    473
       3142.58   7.864    151
       3140.26   7.858     30
       3137.94   7.852    164
       3135.86   7.847    481
       3133.42   7.841     58
       2656.86   6.648     80
       2654.30   6.642    532
       2652.34   6.637    165
       2647.58   6.625    173
       2645.51   6.620    500
       2643.07   6.614     61
       1691.89   4.234    365
       1685.30   4.217    717
       1678.59   4.201    372
       1646.61   4.121    135
        719.48   1.801     40
        712.77   1.784    104
        712.04   1.782    144
        705.32   1.765    286
        697.88   1.747    290
        691.16   1.730    148
        683.84   1.712     45
        409.67   1.026    527
        406.49   1.018     33
        402.34   1.007   1000
        394.90   0.989    474
    

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    1H NMR 89.56 MHz
    C10 H13 N O2 0.039 g : 0.5 ml CDCl3
    propyl p-aminobenzoate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.85 B 6.63 C 4.215 D 4.04 E 1.75 F 1.01

         Hz     ppm     Int.
    

        710.19   7.930     74
        707.75   7.903    723
        705.69   7.880    225
        701.00   7.828    231
        698.94   7.805    820
        696.50   7.777    108
        600.00   6.700     91
        597.56   6.673    845
        595.50   6.650    236
        590.81   6.597    207
        588.75   6.574    684
        586.25   6.546     83
        384.31   4.292    461
        377.69   4.218   1000
        373.75   4.174     40
        371.13   4.144    537
        368.63   4.117     65
        368.13   4.111     66
        362.13   4.044    186
        354.19   3.955     41
        169.25   1.890     33
        167.63   1.872     71
        162.63   1.816     39
        161.19   1.800    128
        154.69   1.728     97
        153.69   1.717    162
        146.94   1.641    100
         97.06   1.084    270
         90.13   1.007    508
         89.50   1.000    313
         82.44   0.921    159
         81.50   0.911     88
    

in CDCl3

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CCl4 solution

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KBr disc

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nujol mull

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