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返回ChemicalBook首页>CAS数据库列表>5437-38-7更多图谱> 3-甲基-2-硝基苯甲酸(5437-38-7)核磁图(13CNMR)

5437-38-7

3-甲基-2-硝基苯甲酸(5437-38-7)核磁图(13CNMR)

分子式:C8H7NO4

分子量: 181.15

InChI:InChI=1S/C8H7NO4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3,(H,10,11)

InChIKey: DGDAVTPQCQXLGU-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC=CC(C)=C1[N+]([O-])=O

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    Mass

    MS-NW-6686          
    2-nitro-m-toluic acid
    C8H7NO4             (Mass of molecular ion:    181)
    

       Source Temperature: 200 °C
       Sample Temperature: 130 °C
       Direct, 75 eV
    

          18.0       1.9
          26.0       1.9
          27.0       8.7
          28.0       2.6
          29.0       2.9
          30.0      14.0
          37.0       4.4
          38.0       8.9
          39.0      40.6
          40.0       3.6
          41.0       5.2
          43.0      23.0
          44.0       2.2
          45.0       7.7
          46.0       2.6
          49.0       2.1
          50.0      12.2
          51.0      27.0
          52.0      15.2
          53.0      17.7
          54.0       1.2
          55.0       3.5
          61.0       5.6
          62.0      16.4
          63.0      43.3
          64.0      23.2
          65.0      35.7
          66.0       4.2
          67.0       2.1
          68.0       1.5
          73.0       1.1
          74.0       5.5
          75.0       6.4
          76.0       4.3
          77.0     100.0
          78.0      18.8
          79.0      38.9
          80.0       5.0
          81.0       2.2
          85.0       1.9
          86.0       3.7
          87.0       3.8
          88.0       3.2
          89.0      43.8
          90.0      17.3
          91.0      59.9
          92.0      30.6
          93.0       3.8
         103.0       2.2
         104.0       4.0
         105.0      21.1
         106.0       4.5
         107.0       7.9
         108.0       2.6
         116.0       3.2
         117.0       5.4
         118.0       6.2
         119.0      52.7
         120.0       6.3
         121.0       1.0
         133.0      11.3
         134.0       2.0
         135.0      17.7
         136.0       2.5
         146.0       2.0
         147.0       1.2
         151.0       1.1
         163.0      28.8
         164.0       4.8
         181.0      25.6
         182.0       2.5
    

400 MHz in DMSO-d6

90 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C8 H7 N O4 0.039 g : 0.5 ml DMSO-d6
    2-nitro-m-toluic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 13.9 B 7.868 C 7.710 D 7.622 E 2.294

         Hz     ppm     Int.
    

       3149.92   7.882     93
       3149.28   7.881    105
       3148.42   7.878    115
       3147.99   7.877    102
       3142.22   7.863    114
       3141.58   7.861    127
       3140.73   7.859    131
       3140.30   7.858    117
       3087.31   7.726     72
       3086.67   7.724     95
       3086.03   7.722    100
       3085.17   7.720     80
       3079.61   7.706    121
       3078.97   7.705    155
       3078.33   7.703    143
       3077.48   7.701    115
       3053.12   7.640    155
       3045.43   7.621    229
       3037.73   7.601     91
        917.13   2.295   1000
    

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    1H NMR 89.56 MHz
    C8 H7 N O4 0.045 g : 0.5 ml DMSO-d6
    2-nitro-m-toluic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 13. B 7.86 C 7.69 D 7.64 E 2.293

         Hz     ppm     Int.
    

        709.78   7.926     55
        709.23   7.920     50
        707.36   7.899     63
        706.59   7.890     59
        702.97   7.850     97
        700.55   7.823    128
        700.00   7.816    120
        694.17   7.751     54
        693.62   7.745     56
        689.01   7.694    203
        688.57   7.689    198
        686.92   7.670    404
        680.21   7.596    136
        679.22   7.584     57
        672.63   7.511     36
        205.45   2.294   1000
    

DMSO-d6

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KBr disc

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nujol mull

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4880 A,200 M,powder

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