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93-68-5

2'-甲基乙酰乙酰苯胺(93-68-5)核磁图(13CNMR)

分子式:C11H13NO2

分子量: 191.23

InChI:InChI=1S/C11H13NO2/c1-8-5-3-4-6-10(8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)

InChIKey: TVZIWRMELPWPPR-UHFFFAOYSA-N

Smiles:C(NC1=CC=CC=C1C)(=O)CC(=O)C

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    Mass

    MS-NW-0314          
    2'-methylacetoacetanilide
    C11H13NO2           (Mass of molecular ion:    191)
    

       Source Temperature: 150 °C
       Sample Temperature: 120 °C
       Direct, 75 eV
    

          15.0       1.0
          27.0       1.6
          39.0       3.3
          43.0      24.4
          50.0       1.1
          51.0       2.9
          52.0       2.0
          53.0       1.3
          58.0       2.2
          63.0       1.2
          65.0       2.7
          77.0       7.6
          78.0       3.7
          79.0       3.6
          85.0       4.0
          89.0       1.4
          90.0       1.4
          91.0       4.3
         104.0       3.4
         105.0       3.1
         106.0      34.4
         107.0     100.0
         108.0       8.4
         132.0       1.0
         133.0      19.3
         134.0       3.5
         191.0      35.3
         192.0       4.5
    

90 MHz in CDCl3

400 MHz in CDCl3

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    1H NMR 89.56 MHz
    C11 H13 N O2 0.042 g : 0.5 ml CDCl3
    2'-methylacetoacetanilide
    ChemicalStructure
        Assign.     Shift(ppm)
    A 9.1 B 7.89 C 7.34 to 6.91 D 3.604 E 2.313

         Hz     ppm     Int.
    

        711.88   7.949     33
        704.06   7.862     34
        703.25   7.853     28
        702.19   7.841     31
        646.88   7.223     38
        646.25   7.216     37
        644.19   7.193     61
        641.69   7.165     75
        641.25   7.161     72
        639.88   7.145     71
        639.25   7.138     77
        637.88   7.123    129
        635.75   7.099     88
        631.31   7.050     23
        629.69   7.031     23
        322.75   3.604    269
        207.13   2.313   1000
        202.31   2.259     28
    

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    1H NMR 399.65 MHz
    C11 H13 N O2 0.040 g : 0.5 ml CDCl3
    2'-methylacetoacetanilide
    ChemicalStructure
        Assign.     Shift(ppm)
    A 9.17 B 7.874 C 7.18 D 7.17 E 7.060 F 3.590 G 2.306 J 2.298

         Hz     ppm     Int.
    

       3665.41   9.172     37
       3152.34   7.888    100
       3144.41   7.868    103
       3143.07   7.865     80
       2877.93   7.202     55
       2871.34   7.185    185
       2863.89   7.166    179
       2828.25   7.077     74
       2827.15   7.075     75
       2820.80   7.059    105
       2813.35   7.040     42
       2812.13   7.037     41
       1435.06   3.591    603
        921.88   2.307    808
        918.70   2.299   1000
    

in CDCl3

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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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