甘油三苯甲酸酯(614-33-5)質譜(MS)

分子式:C24H20O6

分子量: 404.41

InChI:InChI=1S/C24H20O6/c25-22(18-10-4-1-5-11-18)28-16-21(30-24(27)20-14-8-3-9-15-20)17-29-23(26)19-12-6-2-7-13-19/h1-15,21H,16-17H2

InChIKey: HIZCTWCPHWUPFU-UHFFFAOYSA-N

Smiles:C(OC(=O)C1=CC=CC=C1)C(OC(=O)C1=CC=CC=C1)COC(=O)C1=CC=CC=C1

Mass

MS-NW-6492          
propane-1,2,3-triyl tribenzoate
C24H20O6            (Mass of molecular ion:    404)

   Source Temperature: 120 °C
   Sample Temperature:  80 °C
   Direct, 75 eV

      18.0       2.4
      51.0       2.7
      77.0      13.7
      78.0       1.2
     105.0     100.0
     106.0       8.0
     177.0       2.7
     269.0       1.7
     282.0      17.8
     283.0       3.6

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₂₄ H₂₀ O₆	0.040 g : 0.5 ml CDCl₃
propane-1,2,3-triyl tribenzoate

    Assign.     Shift(ppm)

      A          8.18 to 7.90
      B          7.69 to 7.28
      C             5.83
      D     *1      4.75
      E     *1      4.69
     
     J(C,D)=4.5HZ. J(C,E)=5.7HZ. J(D,E)=-12.2HZ.

     Hz     ppm     Int.

    726.69   8.115    282
    725.00   8.096    375
    724.38   8.089    611
    722.81   8.071    699
    721.81   8.060    265
    721.13   8.052    300
    720.63   8.047    290
    718.81   8.027    454
    716.81   8.004    845
    714.63   7.980    779
    685.19   7.651    112
    683.50   7.632    100
    678.13   7.572    275
    677.31   7.563    346
    674.63   7.533    189
    673.13   7.516    461
    671.25   7.495    965
    670.63   7.489   1000
    670.06   7.482    988
    668.44   7.464    444
    666.50   7.442    180
    665.81   7.435    262
    664.25   7.417    330
    663.19   7.405    643
    662.75   7.401    701
    661.19   7.383    177
    658.31   7.351    113
    657.38   7.341    130
    656.69   7.333    219
    655.69   7.322    116
    654.50   7.308    105
    653.94   7.302    159
    527.06   5.885    101
    522.31   5.832    165
    521.50   5.823    110
    516.81   5.771    116
    425.63   4.753    721
    424.88   4.745    733
    420.94   4.701    577
    419.25   4.682    609

in CDCl3