22071-15-4

酮基布洛芬(22071-15-4)红外图谱(IR1)

产品名称:酮基布洛芬

CAS:22071-15-4

分子式:C16H14O3

分子量: 254.29

InChI:InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)

InChIKey: DKYWVDODHFEZIM-UHFFFAOYSA-N

Smiles:C(C1C=CC=CC=1)(C1C=CC=C(C(C)C(=O)O)C=1)=O

Mass

MS-IW-9316          
2-(m-benzoylphenyl)propionic acid
C16H14O3            (Mass of molecular ion:    254)

   Source Temperature: 140 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      18.0       4.2
      27.0       1.6
      28.0       2.3
      39.0       2.2
      43.0       2.6
      50.0       3.1
      51.0      11.9
      52.0       1.6
      53.0       1.0
      63.0       2.1
      65.0       1.0
      74.0       1.1
      75.0       1.6
      76.0       3.6
      77.0      59.2
      78.0       6.8
      79.0       1.3
      89.0       1.4
      91.0       1.4
      93.0       1.1
     102.0       2.1
     103.0      14.5
     104.0       6.1
     104.5       1.0
     105.0     100.0
     106.0       7.9
     131.0      15.9
     132.0       2.6
     133.0       1.2
     149.0       2.9
     152.0       1.5
     165.0       2.7
     166.0       1.2
     177.0      48.3
     178.0       7.0
     179.0       2.0
     180.0       1.1
     181.0      14.2
     182.0       2.2
     194.0       2.8
     207.0       1.8
     208.0       3.9
     209.0      41.7
     210.0      12.6
     211.0       1.6
     236.0      10.8
     237.0       2.0
     254.0      44.9
     255.0       8.3
     256.0       1.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₆ H₁₄ O₃	0.040 g : 0.5 ml CDCl₃
2-(m-benzoylphenyl)propionic acid

    Assign.     Shift(ppm)

      A             7.79
      B             7.78
      C             7.686
      D             7.58
      E             7.57
      F             7.46
      G             7.44
      J             3.823
      K             1.550

     Hz     ppm     Int.

   3120.42   7.808     84
   3118.59   7.804    376
   3117.31   7.801    471
   3116.03   7.797    241
   3114.38   7.793    253
   3112.55   7.789    478
   3110.53   7.784    647
   3108.89   7.780    473
   3077.20   7.700    145
   3075.92   7.697    209
   3074.45   7.693    148
   3069.50   7.681    169
   3068.22   7.678    235
   3066.76   7.674    167
   3037.82   7.602     65
   3036.53   7.598    123
   3035.25   7.595     76
   3031.22   7.585     99
   3029.02   7.580    336
   3027.19   7.575    248
   3025.73   7.571    136
   3022.98   7.565    146
   3021.70   7.561    267
   3020.60   7.559    251
   3019.32   7.555    223
   3018.03   7.552    150
   2992.57   7.488     91
   2990.93   7.484    355
   2989.46   7.481    168
   2983.23   7.465    543
   2981.95   7.462    403
   2977.37   7.450    118
   2975.72   7.446    268
   2974.26   7.443    444
   2966.56   7.423    159
   1538.96   3.851     59
   1531.82   3.833    191
   1524.68   3.816    194
   1517.53   3.798     60
    623.32   1.560   1000
    616.17   1.542    981

in CDCl3