611-95-0

4-苯甲酰苯甲酸(611-95-0)核磁圖(¹³CNMR)

產(chǎn)品名稱:4-苯甲酰苯甲酸

CAS:611-95-0

分子式:C14H10O3

分子量: 226.23

InChI:InChI=1S/C14H10O3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9H,(H,16,17)

InChIKey: IFQUPKAISSPFTE-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC=C(C(=O)C2=CC=CC=C2)C=C1

Mass

MS-NW-6278          
p-benzoylbenzoic acid
C14H10O3            (Mass of molecular ion:    226)

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

      27.0       2.1
      38.0       1.1
      39.0       6.0
      45.0       2.1
      50.0      12.2
      51.0      22.1
      52.0       1.3
      53.0       1.6
      62.0       1.1
      63.0       1.9
      65.0      20.6
      66.0       1.4
      74.0       5.1
      75.0       6.9
      76.0      11.2
      77.0      48.9
      78.0       3.6
      85.0       1.7
      93.0       2.0
     103.0       1.6
     104.0       5.9
     105.0     100.0
     106.0       7.7
     121.0       9.1
     149.0      38.0
     150.0       4.2
     151.0       2.7
     152.0       5.3
     153.0       3.1
     181.0      10.0
     182.0       1.7
     198.0       1.2
     209.0       2.1
     226.0      51.2
     227.0       7.9
     228.0       1.0

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₄ H₁₀ O₃	0.039 g : 0.5 ml DMSO-d₆
p-benzoylbenzoic acid

    Assign.     Shift(ppm)

      A            13.4
      B             8.114
      C             7.837
      D             7.77
      E             7.716
      F             7.595

     Hz     ppm     Int.

   5341.87  13.367     46
   3249.01   8.130    191
   3247.36   8.126    825
   3245.71   8.122    411
   3240.95   8.110    340
   3239.12   8.105   1000
   3237.65   8.102    315
   3136.18   7.848    838
   3134.71   7.844    450
   3129.77   7.832    283
   3127.93   7.827    774
   3112.18   7.788    459
   3111.45   7.786    617
   3106.50   7.774    230
   3104.49   7.769    695
   3103.02   7.765    677
   3094.41   7.743     76
   3093.13   7.740    136
   3091.85   7.737    115
   3089.29   7.730     60
   3087.64   7.726    118
   3085.62   7.721    322
   3083.97   7.717    194
   3079.58   7.706    154
   3078.30   7.703    228
   3077.01   7.700    170
   3042.76   7.614    443
   3041.30   7.610    311
   3034.70   7.594    666
   3029.21   7.580    162
   3027.56   7.576    274
   3027.01   7.575    277
   3023.53   7.566     63

in DMSO-d6