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84-80-0

维生素K1(84-80-0)红外图谱(IR1)

产品名称:维生素K1

CAS:84-80-0

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

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    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

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

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

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liquid film

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