80-75-1

11ALPHA-孕酮(80-75-1)紅外圖譜(IR1)

分子式:C21H30O3

分子量: 330.47

InChI:InChI=1/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/s3

InChIKey: BFZHCUBIASXHPK-UKNJDBHDNA-N

Smiles:C[C@]12CCC(=O)C=C1CC[C@@]1([H])[C@]3([H])CC[C@H](C(=O)C)[C@@]3(C)C[C@@H](O)[C@]21[H] |&1:1,10,12,16,20,23,25,r|

Mass

MS-NW-2232          
11alpha-hydroxy-4-pregnene-3,20-dione
C21H30O3            (Mass of molecular ion:    330)

   Source Temperature: 240 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      15.0       4.0
      17.0       3.0
      18.0      16.9
      26.0       1.2
      27.0       9.0
      28.0       2.9
      29.0       8.4
      39.0      11.1
      40.0       2.2
      41.0      25.3
      42.0       1.8
      43.0     100.0
      44.0       4.0
      45.0       2.4
      51.0       4.1
      52.0       2.3
      53.0      12.1
      54.0       2.0
      55.0      19.3
      56.0       1.1
      57.0       3.0
      58.0       2.0
      63.0       1.8
      65.0       6.7
      66.0       2.6
      67.0      14.1
      68.0       2.1
      69.0       6.4
      70.0       1.4
      71.0      14.9
      72.0       1.2
      77.0      16.8
      78.0       5.4
      79.0      22.9
      80.0       4.9
      81.0      18.8
      82.0       3.5
      83.0       6.3
      84.0       5.2
      85.0      13.5
      86.0       1.2
      89.0       1.6
      91.0      29.0
      92.0       5.2
      93.0      18.3
      94.0       6.8
      95.0      17.3
      96.0       5.2
      97.0       7.7
      98.0       3.8
     103.0       3.4
     104.0       2.7
     105.0      20.7
     106.0       9.3
     107.0      19.7
     108.0       8.6
     109.0      19.6
     110.0      10.9
     111.0       4.9
     113.0       1.1
     115.0       6.9
     116.0       2.8
     117.0       8.8
     118.0       4.5
     119.0      17.2
     120.0      13.3
     121.0      19.0
     122.0      26.4
     123.0      46.2
     124.0      81.1
     125.0      22.4
     126.0       2.1
     127.0       2.2
     128.0       5.9
     129.0       8.0
     130.0       3.9
     131.0      14.9
     132.0       8.2
     133.0      13.6
     134.0      12.7
     135.0      12.1
     136.0       8.7
     137.0      27.4
     138.0       6.1
     139.0       1.5
     141.0       4.7
     142.0       3.4
     143.0       9.9
     144.0       6.2
     145.0      19.0
     146.0       8.6
     147.0      24.0
     148.0       8.0
     149.0       7.7
     150.0       2.8
     151.0       2.9
     152.0       2.2
     153.0       2.4
     154.0       1.5
     155.0       5.5
     156.0       3.1
     157.0       8.8
     158.0       4.5
     159.0      11.6
     160.0       5.7
     161.0      10.8
     162.0       6.8
     163.0      51.7
     164.0       8.6
     165.0       4.7
     166.0       1.8
     167.0       2.9
     168.0       1.9
     169.0       5.5
     170.0       4.5
     171.0       8.3
     172.0       5.6
     173.0       9.9
     174.0       5.7
     175.0       9.1
     176.0       4.6
     177.0       3.8
     178.0       2.5
     179.0       2.9
     180.0       1.5
     181.0       2.7
     182.0       1.5
     183.0       4.5
     184.0       2.5
     185.0       5.3
     186.0       3.1
     187.0       4.3
     188.0       3.3
     189.0       9.1
     190.0      18.9
     191.0       6.4
     192.0       2.6
     193.0       4.2
     194.0       1.8
     195.0       3.1
     196.0       1.6
     197.0       3.7
     198.0       2.4
     199.0       5.8
     200.0       2.7
     201.0       2.5
     202.0       2.7
     203.0       2.8
     204.0       3.0
     205.0       2.0
     206.0      17.1
     207.0      14.7
     208.0       3.6
     209.0       7.0
     210.0       3.0
     211.0       4.3
     212.0       3.2
     213.0       5.2
     214.0       3.0
     215.0       2.7
     216.0       1.5
     217.0       2.1
     218.0       1.1
     219.0       3.0
     220.0       1.3
     221.0       2.1
     222.0       1.5
     223.0       3.5
     224.0       2.8
     225.0       4.5
     226.0       3.4
     227.0      16.7
     228.0       5.1
     229.0       3.9
     230.0       2.2
     231.0       1.7
     232.0       1.7
     233.0       1.6
     234.0       1.0
     235.0       1.8
     236.0       1.2
     237.0       2.2
     238.0       1.4
     239.0       3.9
     240.0       1.9
     241.0       4.7
     242.0       8.0
     243.0       3.4
     244.0       1.8
     245.0       2.7
     246.0       1.3
     247.0       1.6
     248.0       1.6
     249.0       1.1
     250.0       1.9
     251.0       4.4
     252.0       2.0
     253.0       2.1
     254.0       2.0
     255.0       3.7
     256.0       1.7
     257.0       4.2
     258.0       1.4
     259.0       2.0
     260.0       5.6
     261.0       2.5
     264.0       1.0
     265.0       1.3
     266.0       2.0
     267.0       1.9
     268.0       4.8
     269.0      13.0
     270.0       6.9
     271.0       1.8
     272.0       1.4
     273.0       2.3
     274.0       2.1
     276.0       2.9
     277.0       1.5
     278.0       1.1
     279.0       6.0
     280.0       1.8
     283.0       1.1
     284.0       5.4
     285.0       4.0
     286.0       1.8
     287.0       3.0
     288.0       2.4
     292.0       1.7
     294.0       9.9
     295.0       3.7
     296.0       1.4
     297.0      14.3
     298.0       3.6
     302.0       5.0
     303.0       1.2
     310.0       1.6
     312.0      38.1
     313.0       9.3
     314.0       1.9
     315.0       1.7
     328.0       1.1
     330.0      32.8
     331.0       7.4
     332.0       1.3

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₂₁ H₃₀ O₃	0.056 g : 0.5 ml CDCl₃
11alpha-hydroxy-4-pregnene-3,20-dione

    Assign.     Shift(ppm)

      A             5.735
      B             4.038
      C             2.696
      D             2.576
      E             2.43
      F             2.40
      G             2.35
      J             2.33
      K             2.30
      L     *1      2.18
      M             2.141
      N             2.04
      P             2.03
      Q             1.857
      R     *1   1.78 to 1.68
      S             1.540
      T             1.54
      U             1.326
      V          1.35 to 1.23
      W             1.171
      X             1.113
      Y             0.697
     
     ASSIGNED BY H-H COSY.

     Hz     ppm     Int.

   2292.11   5.736    116
   1084.96   2.715     46
   1071.04   2.680     50
   1029.54   2.577     56
   1020.39   2.554     34
    977.05   2.445     44
    975.59   2.442     39
    972.29   2.433     40
    963.38   2.411     55
    961.18   2.406     37
    958.62   2.399     56
    956.18   2.393     36
    954.59   2.389     33
    948.73   2.374     59
    943.97   2.362     65
    938.35   2.348     44
    936.89   2.345     71
    934.94   2.340     69
    934.20   2.338     69
    932.13   2.333     65
    930.79   2.330     46
    925.78   2.317     36
    922.00   2.308     61
    918.46   2.299     49
    878.66   2.199     36
    869.51   2.176     36
    867.80   2.172     43
    862.92   2.160     48
    855.83   2.142   1000
    852.54   2.134     32
    823.61   2.061     33
    819.95   2.052    109
    813.23   2.035    124
    809.81   2.027     44
    696.29   1.743     32
    692.75   1.734     47
    691.28   1.730     49
    688.84   1.724     72
    684.33   1.713     37
    679.69   1.701     35
    626.10   1.567     59
    614.87   1.539     86
    603.64   1.511     48
    535.28   1.340     39
    530.27   1.327    613
    523.07   1.309     41
    519.90   1.301     33
    517.82   1.296     38
    512.70   1.283     49
    509.64   1.276     43
    507.81   1.271     41
    478.15   1.197     57
    467.77   1.171     86
    457.40   1.145     53
    278.81   0.698    560

in CDCl3