84-80-0

维生素K1(84-80-0)红外图谱(IR1)

分子式:C31H46O2

分子量: 450.7

InChI:InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1

InChIKey: MBWXNTAXLNYFJB-NKFFZRIASA-N

Smiles:C1(=O)C2=C(C=CC=C2)C(=O)C(C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C1C

Mass

MS-NW-1509          
phylloquinone
C31H46O2            (Mass of molecular ion:    450)

   Source Temperature: 230 °C
   Sample Temperature: 260 °C
   Direct, 75 eV

      18.0       1.7
      27.0       3.4
      29.0      12.3
      39.0       2.7
      41.0      25.2
      42.0       3.0
      43.0      47.6
      44.0       1.5
      53.0       2.3
      55.0      26.2
      56.0       4.5
      57.0      33.5
      58.0       1.4
      67.0       3.7
      68.0       1.9
      69.0      19.8
      70.0       2.7
      71.0      14.0
      76.0       2.0
      77.0       3.9
      79.0       2.2
      80.0       1.0
      81.0       7.0
      82.0       2.0
      83.0       9.1
      84.0       1.0
      85.0       5.4
      91.0       2.2
      93.0       2.1
      94.0       1.4
      95.0       5.0
      96.0       1.0
      97.0       5.9
      99.0       1.0
     104.0       2.1
     105.0       6.8
     107.0       1.4
     109.0       4.0
     111.0       3.1
     115.0       2.7
     121.0       1.1
     123.0       2.2
     125.0       1.3
     127.0       1.0
     128.0       2.4
     129.0       2.5
     133.0       3.4
     137.0       1.2
     141.0       2.7
     142.0       1.0
     147.0       2.0
     152.0       1.4
     153.0       1.5
     155.0       1.0
     157.0       2.7
     158.0       2.6
     159.0       1.5
     161.0       1.2
     165.0       2.1
     166.0       1.0
     169.0       2.2
     171.0       2.6
     172.0       1.0
     173.0       1.5
     174.0       3.5
     178.0       1.6
     179.0       1.7
     181.0       3.8
     182.0       1.3
     183.0       1.4
     185.0       1.2
     186.0      54.0
     187.0      33.0
     188.0       5.8
     193.0       1.1
     195.0       2.4
     196.0       1.6
     197.0      10.8
     198.0      34.7
     199.0       9.2
     200.0       4.8
     201.0       1.1
     207.0       1.1
     208.0       1.0
     209.0       3.0
     210.0       2.9
     211.0       8.2
     212.0       3.1
     213.0       2.3
     221.0       1.5
     222.0       1.3
     223.0       3.1
     224.0       6.0
     225.0      77.7
     226.0      28.3
     227.0      11.8
     228.0       2.1
     237.0       1.3
     238.0       1.7
     239.0       6.2
     240.0       2.2
     241.0       1.7
     242.0       1.6
     251.0       1.0
     253.0       1.6
     254.0       1.5
     267.0       2.1
     435.0       4.4
     436.0       2.0
     448.0       2.4
     449.0       1.4
     450.0     100.0
     451.0      33.9
     452.0       9.6
     453.0       1.9

90 MHz in CDCl3

400 MHz in CDCl3

¹H NMR	89.56 MHz
C₃₁ H₄₆ O₂	0.02 ml : 0.5 ml CDCl₃
phylloquinone

    Assign.     Shift(ppm)

      A             8.03
      B             7.65
      C             5.012
      D             3.356
      E             2.177
      F             1.95
      G             1.780
      J          1.73 to 0.95
      K             0.86
      L             0.83

     Hz     ppm     Int.

    725.19   8.098    109
    724.25   8.087     57
    722.13   8.064    116
    721.44   8.056    115
    720.88   8.050     66
    720.31   8.043     63
    719.19   8.031    192
    718.50   8.023     75
    716.25   7.998    170
    715.63   7.991    176
    711.44   7.944     35
    693.13   7.740     42
    689.06   7.694    256
    685.69   7.657    212
    683.31   7.630    173
    679.94   7.593    179
    449.88   5.024     49
    448.63   5.010     48
    447.50   4.997     30
    304.00   3.395    108
    297.06   3.317    100
    194.94   2.177    823
    191.75   2.142     30
    180.75   2.019     37
    180.06   2.011     33
    179.44   2.004     33
    174.63   1.950     63
    170.88   1.908     34
    168.31   1.880     52
    168.00   1.876     52
    160.00   1.787    330
    158.81   1.774    339
    138.88   1.551     31
    136.19   1.521     47
    135.56   1.514     45
    134.00   1.497     51
    130.44   1.457     72
    129.81   1.450     70
    129.13   1.442     72
    127.56   1.425     75
    127.19   1.421     74
    123.25   1.377    115
    122.94   1.373    116
    121.94   1.362    116
    117.25   1.310    187
    115.13   1.286    178
    106.88   1.194    412
     93.94   1.049    110
     90.75   1.014     78
     88.88   0.993     69
     88.13   0.985     68
     85.69   0.957     51
     85.56   0.956     51
     84.56   0.945     52
     79.81   0.892   1000
     76.19   0.851    431
     73.69   0.823    789
     70.50   0.788    309

¹H NMR	399.65 MHz
C₃₁ H₄₆ O₂	0.02 ml : 0.5 ml CDCl₃
phylloquinone

    Assign.     Shift(ppm)

      A             8.06
      B             7.67
      C             5.013
      D             3.364
      E             2.184
      F             1.946
      G             1.782
      J             1.51
      K          1.45 to 0.95
      L             0.860
      M     *1      0.823
      N     *1      0.817
     
     J(J,L)=6.7HZ.

     Hz     ppm     Int.

   3227.78   8.077    103
   3227.29   8.076    128
   3224.49   8.069    193
   3223.88   8.067    186
   3222.66   8.064    109
   3221.56   8.061    143
   3221.07   8.060    144
   3220.09   8.058    109
   3218.75   8.054    197
   3218.26   8.053    224
   3215.33   8.046    136
   3214.84   8.045    116
   3069.58   7.681    263
   3066.77   7.674    162
   3065.80   7.672    190
   3064.33   7.668    173
   3063.23   7.665    174
   3060.55   7.659    278
   2003.42   5.013     73
   2002.20   5.010     74
   1347.66   3.373    159
   1340.70   3.355    155
    872.92   2.185    924
    777.83   1.947     96
    770.26   1.928     62
    712.52   1.783    480
    711.43   1.781    465
    611.21   1.530     73
    604.61   1.513     93
    598.02   1.497     81
    557.01   1.394     61
    551.76   1.381     80
    550.42   1.378     77
    548.22   1.372     81
    546.26   1.367     98
    544.68   1.363    101
    543.33   1.360    105
    541.38   1.355    106
    537.96   1.347    117
    536.01   1.342    117
    534.67   1.338    117
    528.93   1.324    116
    526.37   1.318    104
    523.07   1.309    102
    521.12   1.304     93
    519.17   1.300     86
    516.11   1.292     92
    513.79   1.286    122
    510.25   1.277     86
    509.03   1.274     93
    505.00   1.264    168
    502.56   1.258    174
    501.22   1.255    170
    499.02   1.249    157
    497.44   1.245    167
    495.24   1.240    144
    491.94   1.231    163
    490.97   1.229    171
    489.26   1.225    163
    485.96   1.216    156
    484.01   1.212    152
    480.47   1.203    118
    478.64   1.198    139
    473.63   1.186    113
    471.44   1.180     82
    468.02   1.172     78
    464.97   1.164     74
    459.47   1.150    120
    458.86   1.149    118
    454.47   1.138    116
    451.90   1.131    138
    449.71   1.126    113
    447.63   1.121    104
    445.31   1.115    109
    443.85   1.111     95
    443.12   1.109     97
    438.72   1.098     63
    436.16   1.092     58
    429.93   1.076     63
    429.08   1.074     62
    425.54   1.065     70
    422.12   1.057    102
    419.56   1.050     97
    417.11   1.044    103
    415.28   1.040    118
    414.55   1.038    120
    412.72   1.033    118
    410.16   1.027    122
    407.84   1.021    107
    402.34   1.007    110
    348.27   0.872    343
    346.68   0.868   1000
    339.97   0.851    944
    332.03   0.831    615
    329.47   0.825    558
    325.44   0.815    555
    322.88   0.808    482

CCl4 solution