53-06-5

可的松(53-06-5)质谱(MS)

分子式:C21H28O5

分子量: 360.44

InChI:InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

InChIKey: MFYSYFVPBJMHGN-ZPOLXVRWSA-N

Smiles:C1(=O)C=C2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1=O)(C)[C@@](O)(C(=O)CO)CC3)CC2

Mass

MS-IW-4878          
cortisone
C21H28O5            (Mass of molecular ion:    360)

   Source Temperature: 170 °C
   Sample Temperature: 210 °C
   Direct, 75 eV

      17.0       1.4
      18.0       6.7
      27.0       3.8
      28.0       3.9
      29.0       9.3
      30.0       6.3
      31.0       6.2
      32.0       2.0
      39.0       6.3
      40.0       1.6
      41.0      16.9
      42.0       2.5
      43.0      12.2
      51.0       2.1
      52.0       1.3
      53.0       8.2
      54.0       1.2
      55.0      17.6
      56.0       1.2
      57.0       2.1
      60.0       2.9
      65.0       5.7
      66.0       2.4
      67.0      10.5
      68.0       3.4
      69.0       6.6
      71.0       2.0
      77.0      13.9
      78.0       3.8
      79.0      16.5
      80.0       3.4
      81.0       9.9
      82.0       2.5
      83.0       3.3
      85.0       1.2
      86.0       1.0
      91.0      24.1
      92.0       4.3
      93.0      11.4
      94.0       3.5
      95.0      11.1
      96.0       4.2
      97.0       7.3
      98.0       1.0
      99.0       2.3
     103.0       3.2
     104.0       1.8
     105.0      16.8
     106.0       4.5
     107.0      17.0
     108.0       5.9
     109.0       9.0
     110.0       3.8
     111.0       2.8
     115.0       5.1
     116.0       2.3
     117.0       6.7
     118.0       2.3
     119.0      10.7
     120.0       5.7
     121.0      37.3
     122.0     100.0
     123.0      26.9
     124.0       5.6
     125.0       2.8
     127.0       1.5
     128.0       3.7
     129.0       4.7
     130.0       2.1
     131.0       7.7
     132.0       2.8
     133.0      12.8
     134.0      10.0
     135.0      17.8
     136.0      15.7
     137.0       6.0
     138.0       1.7
     139.0       2.4
     141.0       2.1
     142.0       1.7
     143.0       5.0
     144.0       2.9
     145.0       9.2
     146.0       5.0
     147.0      19.4
     148.0       6.0
     149.0       7.2
     150.0       1.9
     151.0       2.7
     152.0       1.0
     153.0       1.3
     155.0       1.8
     156.0       1.1
     157.0       3.6
     158.0       2.6
     159.0       9.5
     160.0       6.5
     161.0      20.1
     162.0       8.6
     163.0      14.9
     164.0       3.0
     165.0       6.0
     166.0       1.5
     167.0       1.5
     169.0       2.0
     170.0       1.3
     171.0       4.7
     172.0       2.2
     173.0       8.1
     174.0       3.5
     175.0       6.4
     176.0       2.5
     177.0       3.7
     178.0       3.0
     179.0       7.5
     180.0       1.4
     181.0       1.5
     183.0       2.6
     184.0       1.4
     185.0       3.6
     186.0       2.8
     187.0       6.2
     188.0       4.5
     189.0       9.1
     190.0       2.8
     191.0       2.8
     192.0       1.6
     193.0       5.4
     194.0       1.2
     195.0       5.4
     196.0       1.3
     197.0       3.2
     198.0       1.8
     199.0       3.4
     200.0       1.7
     201.0       3.7
     202.0       2.7
     203.0       1.8
     204.0       1.4
     205.0       1.8
     206.0       1.3
     207.0       2.6
     208.0       2.0
     209.0       3.7
     210.0       1.2
     211.0       3.0
     212.0       1.5
     213.0       3.1
     214.0       2.0
     215.0       5.4
     216.0       2.1
     217.0       1.1
     221.0       1.3
     222.0       1.1
     223.0       2.6
     224.0       1.4
     225.0       5.5
     226.0       2.0
     227.0       3.4
     228.0       3.7
     229.0       3.8
     230.0       5.5
     231.0       2.2
     237.0       1.5
     238.0       1.5
     239.0       3.9
     240.0       2.0
     241.0       5.4
     242.0       2.8
     243.0       7.9
     244.0       4.7
     245.0       2.6
     249.0       1.1
     251.0       1.2
     253.0       1.5
     254.0       1.2
     255.0       4.3
     256.0       8.0
     257.0      23.6
     258.0      24.4
     259.0       6.8
     260.0       1.3
     265.0       2.2
     266.0       1.1
     267.0       5.2
     268.0       2.0
     269.0       1.4
     271.0       2.6
     272.0       4.2
     273.0       2.6
     281.0       1.3
     282.0       1.9
     283.0       4.3
     284.0       2.5
     285.0      11.3
     286.0       3.9
     287.0       1.6
     295.0       1.6
     297.0       1.7
     299.0       1.7
     300.0      25.8
     301.0      18.3
     302.0       5.2
     303.0       1.0
     310.0       1.1
     311.0       6.1
     312.0       5.7
     313.0      21.0
     314.0       6.1
     315.0       3.3
     326.0       1.0
     327.0       1.6
     328.0      11.5
     329.0       2.9
     330.0      29.8
     331.0       7.2
     332.0       1.8
     342.0       8.9
     343.0       2.7
     344.0       2.3
     360.0      12.1
     361.0       3.0

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₂₁ H₂₈ O₅	0.039 g : 0.5 ml DMSO-d₆
cortisone

    Assign.     Shift(ppm)

      A             5.64
      B             5.604
      C             4.70
      D     *1      4.447
      E     *1      4.081
      F     *2      2.877
      J     *2      1.948
      P             1.320
      Q             0.470
     
     PARTIALLY ASSIGNED.

     Hz     ppm     Int.

   2253.66   5.640    233
   2239.75   5.605    455
   1880.00   4.705     69
   1874.02   4.690    130
   1868.16   4.675     83
   1791.87   4.484     73
   1785.28   4.468     70
   1772.46   4.436     96
   1765.99   4.419     85
   1642.58   4.111     83
   1637.33   4.097     89
   1623.29   4.062     73
   1618.04   4.049     69
   1156.37   2.894    100
   1144.04   2.863    107
   1030.76   2.580     51
   1027.59   2.572     84
   1025.27   2.566     80
   1022.34   2.559     68
   1021.00   2.555     69
   1017.09   2.545     79
   1012.45   2.534     72
   1008.79   2.525     67
   1007.32   2.521     72
   1003.91   2.512     74
   1003.42   2.511     74
    984.50   2.464     51
    979.49   2.451     49
    969.85   2.427     88
    967.53   2.421    105
    965.09   2.415     84
    962.89   2.410     64
    957.89   2.397     68
    953.00   2.385     96
    950.81   2.380     72
    947.51   2.371     84
    938.84   2.350     62
    935.30   2.341     44
    909.55   2.276     71
    896.48   2.244     48
    859.99   2.152    118
    853.76   2.137     95
    849.12   2.125    164
    840.33   2.103     43
    837.04   2.095     64
    785.03   1.965    168
    772.71   1.934    181
    761.84   1.907    104
    753.17   1.885    100
    718.02   1.797     46
    709.72   1.776     50
    664.79   1.664     84
    649.05   1.625     82
    542.72   1.358     55
    540.04   1.352     33
    536.74   1.344     62
    527.59   1.321   1000
    519.04   1.299     44
    496.95   1.244     46
    493.77   1.236     46
    484.13   1.212     42
    483.89   1.211     42
    481.08   1.204     41
    480.71   1.203     41
    187.99   0.471    806

in DMSO-d6