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533-31-3

芝麻酚(533-31-3)核磁图(1HNMR)

产品名称:芝麻酚

CAS:533-31-3

分子式:C7H6O3

分子量: 138.12

InChI:InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2

InChIKey: LUSZGTFNYDARNI-UHFFFAOYSA-N

Smiles:O1C2=CC=C(O)C=C2OC1

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    Mass

    MS-NW-7658          
    3,4-methylenedioxyphenol
    C7H6O3              (Mass of molecular ion:    138)
    

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

          26.0       2.4
          27.0       2.4
          28.0       3.3
          29.0       2.6
          38.0       1.9
          39.0       3.3
          41.0       1.2
          42.0       1.9
          50.0       5.1
          51.0      10.8
          52.0      23.1
          53.0      10.8
          54.0       2.8
          55.0       3.3
          62.0       2.3
          63.0       1.6
          65.0       1.3
          68.0       1.7
          68.5       2.4
          69.0      10.5
          79.0       5.2
          80.0      12.7
          81.0       5.1
          82.0       2.7
         107.0       4.4
         108.0       2.9
         109.0       1.3
         137.0      68.0
         138.0     100.0
         139.0       8.4
         140.0       1.0
    

90 MHz in CDCl3

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    1H NMR 89.56 MHz
    C7 H6 O3 0.044 g : 0.5 ml CDCl3
    3,4-methylenedioxyphenol
    ChemicalStructure
        Assign.     Shift(ppm)
    A 6.633 B 6.418 C 6.252 D 5.889 E 5.15 J(A,B)=0.4HZ, J(A,C)=8.3HZ, J(B,C)=2.5HZ

         Hz     ppm     Int.
    

        599.25   6.692    114
        598.81   6.687    103
        591.00   6.599    168
        590.56   6.595    164
        576.38   6.436    118
        576.00   6.432    124
        573.88   6.408    178
        573.50   6.404    146
        564.19   6.300    158
        561.69   6.272    108
        555.88   6.207     98
        553.38   6.179     76
        527.44   5.890   1000
        460.94   5.147     26
    

in CDCl3

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KBr disc

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nujol mull

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