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120-58-1

异黄樟素(120-58-1)Raman光谱

产品名称:异黄樟素

CAS:120-58-1

分子式:C10H10O2

分子量: 162.19

InChI:InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3

InChIKey: VHVOLFRBFDOUSH-UHFFFAOYSA-N

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

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    Mass

    MS-NW-0808          
    isosafrole
    C10H10O2            (Mass of molecular ion:    162)
    

       Source Temperature: 230 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          27.0       2.2
          28.0       1.3
          38.0       1.8
          39.0       7.0
          41.0       1.2
          50.0       6.0
          51.0      12.2
          52.0       4.0
          53.0       2.4
          61.0       1.1
          62.0       3.9
          63.0       8.4
          64.0       1.6
          65.0       3.7
          66.0       1.2
          74.0       2.9
          75.0       3.2
          76.0       4.3
          77.0      19.0
          78.0      14.5
          79.0       3.9
          80.0       1.3
          81.0       3.0
          89.0       3.0
          91.0       6.6
          92.0       1.5
         102.0       5.7
         103.0      29.1
         104.0      35.0
         105.0       7.3
         106.0       1.0
         115.0       1.6
         119.0       1.8
         131.0      32.6
         132.0      10.4
         133.0       2.7
         134.0       1.4
         135.0      14.9
         136.0       1.3
         147.0       1.0
         161.0      29.3
         162.0     100.0
         163.0      11.7
         164.0       1.0
    

400 MHz in CDCl3

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    1H NMR 399.65 MHz
    C10 H10 O2 0.05 ml : 0.5 ml CDCl3
    isosafrole
    ChemicalStructure
        Assign.     Shift(ppm)
    A 6.85 B 6.70 C 6.70 D 6.270 E 6.021 F 5.861 G 1.811 J(D,E)=15.8HZ J(D,G)=-1.7HZ

         Hz     ppm     Int.
    

       2737.55   6.850    240
       2677.73   6.701    323
       2676.88   6.699    507
       2676.03   6.696    520
       2668.82   6.678     33
       2516.60   6.298     49
       2515.14   6.294     98
       2513.43   6.290     91
       2511.84   6.286     36
       2501.10   6.259     43
       2499.51   6.255    113
       2497.80   6.250    114
       2496.22   6.247     46
       2423.22   6.064     49
       2416.63   6.047    150
       2409.91   6.031    153
       2407.47   6.024     39
       2403.32   6.014     49
       2400.88   6.008    116
       2394.29   5.991    118
       2387.70   5.975     38
       2342.65   5.862   1000
        727.91   1.822    423
        726.20   1.818    414
        721.31   1.805    408
        719.60   1.801    406
    

in CDCl3

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CCl4 solution

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liquid film

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4880 A,200 M,liquid

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