50-22-6

皮質(zhì)酮(50-22-6)紅外圖譜(IR1)

分子式:C21H30O4

分子量: 346.47

InChI:InChI=1/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/s3

InChIKey: OMFXVFTZEKFJBZ-XVNLPMAENA-N

Smiles:C[C@]12CCC(=O)C=C1CC[C@@]1([H])[C@]3([H])CC[C@H](C(=O)CO)[C@@]3(C)C[C@H](O)[C@]21[H] |&1:1,10,12,16,21,24,26,r|

Mass

MS-IW-1385          
corticosterone
C21H30O4            (Mass of molecular ion:    346)

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

      27.0       1.5
      29.0       2.5
      31.0       2.8
      39.0       2.0
      41.0       7.0
      43.0       4.6
      53.0       2.4
      55.0       7.7
      65.0       1.6
      67.0       4.4
      69.0       2.5
      77.0       4.9
      78.0       1.2
      79.0       7.4
      80.0       1.2
      81.0       7.2
      83.0       1.7
      85.0       1.0
      91.0       9.7
      92.0       2.3
      93.0       7.2
      94.0       1.4
      95.0       7.5
      96.0       1.1
      97.0       2.9
      99.0       1.2
      99.5       1.2
     103.0       1.0
     105.0       8.0
     106.0       2.4
     107.0       8.5
     108.0       1.7
     109.0       5.2
     111.0       1.5
     113.0       1.6
     115.0       1.9
     117.0       3.4
     119.0       5.9
     120.0       2.2
     120.5       1.7
     121.0      10.4
     122.0       3.5
     123.0       6.5
     124.0       4.1
     125.0       1.4
     128.0       1.8
     129.0       3.0
     130.0       1.3
     131.0       6.1
     132.0       1.2
     133.0       8.2
     134.0       2.3
     135.0       6.9
     136.0       1.8
     137.0       3.7
     141.0       1.4
     142.0       1.1
     143.0       5.1
     144.0       1.9
     145.0      21.2
     146.0       3.7
     147.0      11.4
     148.0       2.5
     149.0       4.9
     155.0       3.1
     156.0       1.0
     157.0       4.7
     158.0       1.4
     159.0       9.1
     160.0       2.2
     161.0      15.4
     162.0       3.0
     163.0       7.0
     164.0       1.2
     169.0       2.9
     170.0       1.0
     171.0       5.1
     172.0       1.4
     173.0       9.9
     174.0       2.3
     175.0       9.6
     176.0       1.7
     177.0       1.2
     181.0       1.6
     183.0       2.4
     184.0       1.0
     185.0       3.7
     186.0       1.3
     187.0       4.0
     188.0       1.1
     189.0       3.3
     191.0       1.1
     195.0       2.8
     197.0       1.9
     199.0       4.3
     200.0       1.2
     201.0       2.8
     209.0       3.1
     211.0       4.8
     212.0       1.3
     213.0       6.2
     214.0       1.4
     215.0       1.6
     223.0       1.9
     225.0       3.1
     226.0       1.1
     227.0      21.0
     228.0       4.5
     229.0       1.8
     237.0       1.1
     239.0       1.5
     241.0       4.1
     242.0       1.6
     243.0       2.3
     251.0      13.5
     252.0       3.4
     253.0       1.7
     255.0       1.5
     267.0       2.8
     268.0       1.5
     269.0      81.1
     270.0      17.7
     271.0       3.1
     279.0       1.8
     285.0       2.6
     286.0       1.6
     287.0       3.5
     295.0       1.2
     297.0       4.3
     298.0       1.4
     299.0       1.2
     310.0       1.2
     312.0       1.4
     313.0       2.8
     315.0     100.0
     316.0      22.9
     317.0       4.6
     328.0       6.6
     329.0       1.8
     346.0       1.0
     347.0       1.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₂₁ H₃₀ O₄	0.035 g : 0.5 ml CDCl₃
corticosterone

    Assign.     Shift(ppm)

      A             5.680
      B             4.419
      C     *1      4.21
      D     *1      4.18
      E             3.36
      F             2.49
      G             2.48
      J             2.410
      K             2.358
      L          2.26 to 2.19
      M             2.110
      N             2.02
      P             2.01
      Q             1.85
      R          1.84 to 1.72
      S             1.594
      T             1.448
      U             1.42
      V             1.15
      W             1.09
      X             1.000
      Y             0.930
     
     ASSIGNED BY COSY.
     J(B,S)=3.2HZ.
     J(B,M)=2.8HZ.
     J(B,X)=3.5HZ.
     J(C,D)=-18.8HZ.
     J(C,E)=4.3HZ.
     J(D,E)=3.3HZ.
     J(G,K)=-16.6HZ.
     J(G,Q)=13.6HZ.
     J(K,Q)=4.7HZ.
     J(M,S)=-13.8HZ.
     J(N,X)=11.0HZ.
     J(P,N)=4.0HZ.

     Hz     ppm     Int.

   2270.87   5.683    171
   2269.65   5.680    169
   1767.09   4.422     77
   1764.28   4.415     75
   1680.79   4.206     93
   1680.54   4.206     93
   1676.76   4.196    109
   1674.68   4.191    109
   1671.14   4.182     94
   1346.19   3.369     41
   1345.70   3.368     42
   1345.34   3.367     42
   1341.80   3.358     64
   1338.50   3.350     39
   1337.77   3.348     38
   1009.03   2.525     47
   1004.15   2.513     42
    999.88   2.502     45
    998.17   2.498     49
    995.12   2.490     70
    992.55   2.484     90
    990.36   2.479     53
    987.43   2.471     66
    985.96   2.468     44
    978.64   2.449     88
    973.51   2.436     78
    963.13   2.410    107
    954.22   2.388     59
    951.66   2.382     47
    947.14   2.370     88
    943.12   2.360     51
    930.54   2.329     48
    908.69   2.274     50
    906.86   2.270     60
    904.17   2.263     77
    902.22   2.258     60
    894.53   2.239     98
    892.94   2.235    119
    888.18   2.223     95
    886.11   2.218     61
    883.91   2.212     81
    881.96   2.207     54
    879.76   2.202     73
    875.37   2.191     76
    872.80   2.184     42
    870.12   2.178    110
    851.81   2.132     78
    849.00   2.125     77
    838.01   2.097     89
    835.33   2.091     84
    819.09   2.050     44
    816.89   2.045     38
    814.94   2.040     46
    812.87   2.034     66
    808.96   2.025     82
    805.42   2.016     46
    803.10   2.010     50
    799.93   2.002     98
    796.51   1.994     49
    756.35   1.893     38
    751.83   1.882     42
    742.80   1.859     74
    738.40   1.848     67
    732.91   1.834     46
    730.10   1.827     61
    723.75   1.811     91
    722.66   1.809     89
    721.68   1.806     87
    717.29   1.795     58
    715.21   1.790     84
    708.62   1.774     49
    705.44   1.766     48
    703.25   1.760     43
    699.34   1.750     77
    696.04   1.742     61
    644.90   1.614     64
    641.72   1.606     68
    631.23   1.580     59
    627.93   1.572     53
    583.98   1.462     64
    578.98   1.449   1000
    572.51   1.433     57
    565.80   1.416     44
    560.18   1.402     39
    458.13   1.147     45
    453.61   1.136     47
    451.17   1.129     40
    448.00   1.121     40
    440.55   1.103     60
    437.01   1.094     40
    436.16   1.092     41
    427.86   1.071     40
    423.34   1.060     39
    406.86   1.019     69
    403.56   1.010     66
    395.87   0.991     68
    392.58   0.983     64
    371.83   0.931    782

in CDCl3