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488-93-7

3-糠酸(488-93-7)核磁图(1HNMR)

产品名称:3-糠酸

CAS:488-93-7

分子式:C5H4O3

分子量: 112.08

InChI:InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)

InChIKey: IHCCAYCGZOLTEU-UHFFFAOYSA-N

Smiles:O1C=CC(C(O)=O)=C1

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    Mass

    MS-NW-6532          
    3-furoic acid
    C5H4O3              (Mass of molecular ion:    112)
    

       Source Temperature: 240 °C
       Sample Temperature: 190 °C
       Reservoir, 75 eV
    

          18.0       1.4
          25.0       1.0
          26.0       1.2
          27.0       1.9
          28.0       4.8
          29.0       8.7
          36.0       1.5
          37.0       7.5
          38.0      13.3
          39.0      33.9
          40.0       1.7
          42.0       1.5
          44.0       2.0
          45.0       6.0
          47.5       2.1
          53.0       1.6
          55.0       5.9
          56.0       1.6
          66.0       3.9
          67.0       6.0
          84.0       2.2
          95.0      89.0
          96.0       5.5
         112.0     100.0
         113.0       5.9
    

90 MHz in CDCl3

400 MHz in DMSO-d6

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    1H NMR 89.56 MHz
    C5 H4 O3 0.042 g : 0.5 ml CDCl3
    3-furoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 12.26 B 8.118 C 7.454 D 6.781 J(B,C)=1.5HZ. J(B,D)=0.8HZ. J(C,D)=1.9HZ.

         Hz     ppm     Int.
    

       1097.94  12.260    462
        728.28   8.132    830
        727.51   8.124    872
        726.75   8.115    925
        725.89   8.106    899
        669.41   7.475    814
        667.87   7.458    961
        667.53   7.454   1000
        665.99   7.437    807
        608.65   6.797    838
        607.89   6.788    887
        606.77   6.776    879
        606.01   6.767    866
    

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    1H NMR 399.65 MHz
    C5 H4 O3 0.040 g : 0.5 ml DMSO-d6
    3-furoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 12. B 8.314 C 7.783 D 6.761 90MHZ:HSP-03-406 IN CDCL3

         Hz     ppm     Int.
    

       3324.22   8.318    675
       3323.49   8.317    792
       3322.75   8.315    807
       3321.78   8.312    739
       3318.12   8.303     21
       3115.48   7.796     27
       3112.55   7.789    639
       3110.84   7.784   1000
       3109.13   7.780    656
       3105.96   7.772     23
       2703.86   6.766    666
       2703.13   6.764    739
       2701.90   6.761    726
       2701.17   6.759    754
    

in DMSO-d6

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KBr disc

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nujol mull

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