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495-69-2

马尿酸(495-69-2)核磁图(13CNMR)

产品名称:马尿酸

CAS:495-69-2

分子式:C9H9NO3

分子量: 179.17

InChI:InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)

InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N

Smiles:C(O)(=O)CNC(=O)C1=CC=CC=C1

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    Mass

    MS-NW-0356          
    hippuric acid
    C9H9NO3             (Mass of molecular ion:    179)
    

       Source Temperature: 160 °C
       Sample Temperature: 130 °C
       Direct, 75 eV
    

          18.0       1.6
          27.0       1.1
          28.0       1.5
          30.0       1.1
          39.0       1.1
          50.0       5.3
          51.0      15.7
          52.0       1.2
          74.0       1.8
          75.0       1.4
          76.0       2.8
          77.0      49.1
          78.0       3.7
         105.0     100.0
         106.0       8.0
         117.0       1.3
         134.0      13.0
         135.0      22.3
         136.0       2.0
         161.0       3.2
         179.0       4.4
    

90 MHz in DMSO-d6

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    1H NMR 89.56 MHz
    C9 H9 N O3 0.038 g : 0.5 ml DMSO-d6
    hippuric acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.82 B 7.89 C 7.67 to 7.34 D 5. E 3.962 J(A,D)=5.8HZ. COOH PEAK MAY CONTAIN H2O SIGNAL IN THE SOLVENT.

         Hz     ppm     Int.
    

        796.09   8.889    102
        793.85   8.864     68
        793.26   8.858     67
        790.14   8.823    205
        786.43   8.782     67
        784.38   8.759    106
        712.60   7.957    391
        710.64   7.935    474
        708.98   7.917    158
        707.42   7.899    326
        706.64   7.891    299
        705.86   7.882    403
        702.83   7.848    711
        700.88   7.826    129
        679.98   7.593    113
        678.42   7.576    218
        677.44   7.565    168
        675.59   7.544    990
        673.73   7.523    975
        670.61   7.488    409
        669.24   7.473    325
        668.36   7.463    471
        665.33   7.429     97
        663.77   7.412    130
        659.38   7.363     48
        357.91   3.997   1000
        354.69   3.961    118
        352.05   3.931    981
    

DMSO-d6

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KBr disc

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nujol mull

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4880 A,150M,powder

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