10191-41-0

DL-α-生育酚(10191-41-0)红外图谱(IR1)

分子式:C29H50O2

分子量: 430.71

InChI:InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3

InChIKey: GVJHHUAWPYXKBD-UHFFFAOYSA-N

Smiles:C1(C)(CCCC(C)CCCC(C)CCCC(C)C)OC2=C(C)C(C)=C(O)C(C)=C2CC1

¹HNMR

¹³CNMR

IR1

Mass

MS-NW-4667          
(+-)-alpha-tocopherol
C29H50O2            (Mass of molecular ion:    430)

   Source Temperature: 200 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      18.0       1.1
      27.0       1.7
      29.0       4.3
      39.0       1.2
      41.0       8.5
      42.0       1.5
      43.0      16.6
      53.0       1.4
      55.0       7.8
      56.0       1.6
      57.0       9.6
      67.0       1.6
      69.0       4.4
      71.0       4.1
      81.0       2.3
      83.0       1.9
      91.0       1.6
      95.0       1.5
      97.0       1.0
     109.0       1.0
     121.0       3.4
     122.0       1.0
     135.0       2.1
     136.0       3.6
     137.0       2.4
     149.0       1.6
     152.0       1.5
     163.0       1.0
     164.0      32.3
     165.0     100.0
     166.0      11.5
     167.0       1.1
     177.0       2.1
     189.0       1.0
     191.0       1.2
     203.0       2.2
     205.0       9.9
     206.0       1.5
     430.0      26.2
     431.0       8.5
     432.0       1.3

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₂₉ H₅₀ O₂	0.04 ml : 0.5 ml CDCl₃
(+-)-alpha-tocopherol

    Assign.     Shift(ppm)

      A             4.19
      B             2.601
      C     *1      2.156
      D     *1      2.108
      E             1.78
      F             1.58
      G             1.52
      J          1.41 to 1.34
      K     *2   1.30 to 1.20
      L             1.225
      M             1.13
      N     *2      1.07
      P             0.864
      Q     *3      0.85
      R     *3      0.84

     Hz     ppm     Int.

   1675.17   4.192     62
   1046.14   2.618     42
   1045.65   2.617     43
   1039.06   2.600     80
   1032.47   2.584     40
   1031.98   2.583     40
    861.69   2.157    307
    842.53   2.109    729
    724.85   1.814     33
    717.90   1.797     53
    712.16   1.782     37
    711.18   1.780     35
    705.81   1.767     58
    698.97   1.749     37
    621.58   1.556     41
    614.99   1.539     68
    608.40   1.523     87
    601.81   1.506     76
    595.09   1.490     46
    591.92   1.482     37
    570.68   1.428     31
    566.53   1.418     34
    565.55   1.416     34
    564.94   1.414     34
    560.91   1.404     46
    557.25   1.395     51
    555.66   1.391     54
    555.30   1.390     54
    554.81   1.389     54
    554.32   1.388     54
    552.00   1.382     61
    551.15   1.380     59
    550.54   1.378     58
    548.58   1.373     53
    547.85   1.371     54
    546.14   1.367     57
    545.65   1.366     58
    542.85   1.359     46
    542.36   1.358     46
    541.63   1.356     47
    540.65   1.353     49
    537.11   1.344     37
    536.62   1.343     37
    536.01   1.342     37
    535.16   1.340     39
    534.18   1.337     38
    532.10   1.332     30
    529.42   1.325     33
    527.83   1.321     30
    524.17   1.312     48
    520.26   1.302     42
    518.07   1.297     48
    517.58   1.296     49
    510.86   1.279    124
    505.37   1.265    100
    502.44   1.258    138
    501.46   1.255    138
    498.17   1.247    177
    493.29   1.235    126
    489.75   1.226    551
    484.62   1.213     69
    481.08   1.204     50
    478.76   1.198     38
    478.15   1.197     37
    474.73   1.188     32
    463.38   1.160     63
    458.74   1.148     59
    456.42   1.143     83
    454.35   1.137     66
    451.90   1.131     63
    449.58   1.125     71
    447.27   1.120     77
    444.82   1.114     39
    442.99   1.109     51
    440.43   1.103     55
    439.09   1.099     52
    438.72   1.098     53
    438.23   1.097     53
    437.50   1.095     53
    435.91   1.091     51
    435.42   1.090     51
    434.20   1.087     55
    431.15   1.079     69
    429.20   1.074     81
    426.51   1.068     74
    424.44   1.063     67
    421.88   1.056     57
    419.07   1.049     56
    416.99   1.044     50
    349.24   0.874    778
    346.07   0.866     72
    342.65   0.858   1000
    339.11   0.849    437
    336.06   0.841    287
    332.52   0.833    361

in CDCl3