145-13-1

孕烯醇酮(145-13-1)核磁图(¹³CNMR)

分子式:C21H32O2

分子量: 316.48

InChI:InChI=1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/s3

InChIKey: ORNBQBCIOKFOEO-ZUDMQCANNA-N

Smiles:[C@@]12(CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CC=C1C[C@@H](O)CC[C@]21C)C(C)=O)[H] |&1:0,3,5,8,10,16,20,r|

Mass

MS-NW-2172          
3beta-hydroxy-5-pregnen-20-one
C21H32O2            (Mass of molecular ion:    316)

   Source Temperature: 230 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      15.0       1.8
      17.0       2.4
      18.0      12.2
      27.0       4.8
      28.0       6.3
      29.0       7.7
      39.0       6.5
      40.0       1.3
      41.0      22.2
      42.0       1.1
      43.0     100.0
      44.0       2.5
      45.0       2.0
      51.0       1.9
      52.0       1.0
      53.0       8.3
      54.0       1.0
      55.0      19.3
      56.0       1.1
      57.0       3.3
      65.0       5.1
      66.0       1.6
      67.0      19.5
      68.0       2.4
      69.0       5.6
      71.0      13.0
      77.0      13.2
      78.0       4.1
      79.0      24.8
      80.0       3.9
      81.0      23.8
      82.0       2.5
      83.0       4.3
      84.0       5.0
      85.0      38.8
      86.0       2.5
      91.0      31.5
      92.0       8.1
      93.0      25.1
      94.0       6.6
      95.0      21.6
      96.0       2.7
      97.0       3.2
      99.0       1.3
     103.0       2.5
     104.0       2.5
     105.0      31.0
     106.0      11.2
     107.0      37.5
     108.0      10.0
     109.0      11.5
     110.0       1.7
     111.0       2.9
     113.0       1.0
     115.0       4.6
     116.0       2.4
     117.0      11.0
     118.0       5.7
     119.0      20.1
     120.0      18.4
     121.0      29.1
     122.0       6.3
     123.0       4.5
     124.0       4.8
     125.0       7.8
     127.0       1.1
     128.0       4.1
     129.0       6.7
     130.0       3.3
     131.0      16.6
     132.0       5.9
     133.0      20.6
     134.0       6.3
     135.0       9.8
     136.0       2.4
     137.0       5.4
     138.0       2.8
     139.0       1.2
     141.0       3.5
     142.0       2.3
     143.0      12.9
     144.0       5.4
     145.0      30.1
     146.0       9.2
     147.0      23.1
     148.0       6.3
     149.0       6.4
     150.0       1.4
     151.0       2.6
     152.0       1.0
     155.0       2.8
     156.0       1.7
     157.0       9.1
     158.0       8.2
     159.0      24.8
     160.0      11.3
     161.0      24.6
     162.0       4.5
     163.0       6.5
     164.0       1.3
     165.0       1.6
     169.0       3.5
     170.0       1.6
     171.0       7.6
     172.0       3.7
     173.0      11.3
     174.0       3.6
     175.0       5.0
     176.0       2.8
     177.0       7.8
     178.0       2.7
     179.0       1.8
     181.0       1.1
     183.0       4.4
     184.0       1.5
     185.0       7.4
     186.0       2.4
     187.0      15.3
     188.0       3.0
     189.0       5.7
     190.0       3.0
     191.0       3.6
     192.0       2.6
     193.0       1.3
     195.0       1.9
     197.0       3.2
     198.0       1.5
     199.0       6.2
     200.0       2.2
     201.0       3.7
     202.0       1.3
     203.0       1.9
     204.0       7.2
     205.0      23.0
     206.0       4.4
     207.0       1.5
     209.0       3.7
     210.0       1.0
     211.0       3.8
     212.0       2.0
     213.0      26.1
     214.0       6.4
     215.0       4.6
     216.0       2.0
     217.0       2.4
     218.0       1.5
     223.0       1.5
     225.0       3.7
     226.0       1.3
     227.0       6.0
     228.0       5.8
     229.0       4.8
     230.0       3.9
     231.0      32.3
     232.0       7.0
     233.0       1.1
     239.0       4.2
     240.0       3.4
     241.0       6.0
     242.0       1.6
     243.0       3.2
     244.0       4.2
     245.0       2.2
     246.0       2.6
     253.0       3.1
     254.0       1.4
     255.0      16.3
     256.0       9.1
     257.0       5.5
     258.0       3.4
     259.0       3.4
     265.0       7.7
     266.0       2.0
     269.0       2.3
     270.0       2.4
     271.0       1.2
     272.0       2.7
     273.0       4.4
     274.0       1.2
     280.0       2.5
     281.0       1.3
     282.0       1.1
     283.0      39.2
     284.0       8.8
     285.0       1.4
     296.0       1.5
     297.0       1.0
     298.0      91.6
     299.0      20.8
     300.0       3.4
     301.0      11.6
     302.0       2.8
     314.0       1.2
     316.0      69.0
     317.0      15.7
     318.0       2.1

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₂₁ H₃₂ O₂	0.049 g : 0.5 ml CDCl₃
3beta-hydroxy-5-pregnen-20-one

    Assign.     Shift(ppm)

      A             5.350
      B             3.529
      C             2.538
      D             2.31
      E             2.24
      F     *1      2.18
      G             2.128
      J             2.05
      K             2.00
      L             2.24
      M             1.86
      N     *1   1.70 to 1.63
      P             1.64
      Q          1.58 to 1.51
      R          1.48 to 1.45
      S     *1      1.21
      T             1.15
      U             1.10
      V             1.009
      W             1.00
      X             0.630
     
     ASSIGNED BY H-H AND C-H COSY.

     Hz     ppm     Int.

   2140.87   5.357     59
   2138.79   5.352     43
   2137.57   5.349     42
   2135.50   5.344     56
   2133.79   5.340     31
   1409.18   3.527     35
   1022.95   2.560     37
   1014.04   2.538     76
   1005.13   2.516     33
    919.43   2.301     42
    917.85   2.297     44
    914.55   2.289     44
    912.35   2.283     42
    907.23   2.271     32
    905.03   2.265     30
    896.00   2.242     33
    894.04   2.238     37
    877.69   2.197     42
    875.61   2.191     40
    866.46   2.169     46
    865.11   2.165     35
    861.82   2.157     31
    855.59   2.141     38
    850.71   2.129   1000
    826.05   2.067     55
    823.24   2.060     40
    817.63   2.046     38
    815.06   2.040     47
    813.23   2.035     33
    812.74   2.034     32
    811.28   2.030     33
    810.30   2.028     35
    807.62   2.021     31
    797.97   1.997     39
    797.61   1.996     39
    793.95   1.987    165
    749.76   1.877     51
    746.70   1.869     67
    737.18   1.845     68
    735.84   1.842     69
    732.30   1.833     46
    675.54   1.691     34
    672.85   1.684     57
    671.51   1.681     57
    667.11   1.670     38
    664.79   1.664     56
    663.45   1.661     51
    662.72   1.659     49
    657.84   1.647     47
    654.54   1.638     41
    652.47   1.633     32
    650.02   1.627     32
    648.32   1.623     50
    646.73   1.619     58
    644.04   1.612     39
    642.82   1.609     40
    639.04   1.599     30
    631.35   1.580     38
    628.30   1.573     30
    616.46   1.543     33
    614.50   1.538     58
    612.06   1.532     63
    610.11   1.527     49
    607.18   1.520     39
    601.93   1.507     67
    598.27   1.497     79
    596.44   1.493     51
    592.16   1.482     46
    587.89   1.472    126
    583.74   1.461     48
    580.08   1.452     45
    578.25   1.447     59
    500.73   1.253     54
    484.38   1.213     38
    474.37   1.187     30
    468.38   1.172     36
    464.60   1.163     30
    452.03   1.132     34
    449.10   1.124     30
    439.70   1.101     40
    435.79   1.091     34
    409.67   1.026     32
    403.56   1.010    633
    399.78   1.001     37
    398.19   0.997     35
    394.17   0.987     37
    393.55   0.985     37
    252.32   0.632    662

in CDCl3