53-43-0

去氢表雄酮(53-43-0)Raman光谱

分子式:C19H28O2

分子量: 288.43

InChI:InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/s3

InChIKey: FMGSKLZLMKYGDP-XEZBUBAUNA-N

Smiles:[C@@]12([H])CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(CC[C@@]21[H])=O |&1:0,6,10,12,16,21,r|

Mass

MS-NW-2331          
3beta-hydroxy-5-androsten-17-one
C19H28O2            (Mass of molecular ion:    288)

   Source Temperature: 200 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      17.0       1.6
      18.0       7.8
      27.0       9.3
      28.0       2.9
      29.0      12.4
      31.0       2.3
      39.0      12.0
      40.0       2.5
      41.0      36.3
      42.0       2.1
      43.0       9.0
      44.0       1.3
      51.0       3.6
      52.0       1.9
      53.0      14.1
      54.0       2.2
      55.0      26.1
      56.0       1.6
      57.0       8.9
      63.0       1.5
      65.0       9.0
      66.0       3.2
      67.0      23.9
      68.0       3.4
      69.0       7.0
      71.0       2.0
      77.0      20.1
      78.0       6.4
      79.0      34.7
      80.0       6.2
      81.0      25.3
      82.0       3.5
      83.0       6.3
      84.0       1.6
      85.0       2.0
      91.0      42.9
      92.0      11.6
      93.0      38.1
      94.0      13.2
      95.0      17.7
      96.0       3.9
      97.0      34.2
      98.0       4.3
      99.0       1.1
     103.0       4.3
     104.0       3.4
     105.0      41.8
     106.0      15.4
     107.0      49.7
     108.0      12.0
     109.0      10.6
     110.0       5.3
     111.0       4.8
     114.0       1.0
     115.0       7.3
     116.0       3.2
     117.0      13.8
     118.0       7.8
     119.0      27.0
     120.0      23.7
     121.0      32.5
     122.0       9.0
     123.0       9.7
     124.0       8.2
     125.0       9.5
     126.0       1.0
     127.0       1.7
     128.0       6.1
     129.0       9.5
     130.0       4.9
     131.0      19.8
     132.0       8.5
     133.0      19.2
     134.0       9.1
     135.0      14.7
     136.0       5.6
     137.0       5.4
     138.0       2.6
     141.0       4.8
     142.0       3.1
     143.0      17.9
     144.0       6.9
     145.0      30.6
     146.0      10.3
     147.0      11.8
     148.0      13.1
     149.0      12.7
     150.0       6.7
     151.0       4.0
     152.0       1.2
     153.0       1.1
     155.0       3.5
     156.0       2.1
     157.0      12.0
     158.0       7.5
     159.0      26.3
     160.0       8.0
     161.0      10.2
     162.0       4.7
     163.0       5.4
     164.0       3.8
     165.0       1.8
     167.0       1.2
     169.0       3.6
     170.0       2.3
     171.0      10.1
     172.0       7.4
     173.0      12.4
     174.0      13.4
     175.0       8.1
     176.0      20.2
     177.0      39.3
     178.0       8.9
     179.0       2.6
     181.0       2.2
     183.0       3.9
     184.0       1.7
     185.0      11.1
     186.0       4.4
     187.0       6.5
     188.0       4.2
     189.0       4.5
     190.0       3.5
     191.0       1.1
     195.0       3.7
     196.0       1.2
     197.0       5.0
     198.0       2.0
     199.0      11.4
     200.0       4.0
     201.0       6.1
     202.0       8.5
     203.0      47.7
     204.0       8.8
     205.0       2.1
     209.0       1.6
     211.0       6.6
     212.0       3.6
     213.0      21.5
     214.0       9.6
     215.0       6.1
     216.0       5.2
     217.0       3.2
     218.0       1.7
     219.0       1.0
     226.0       2.1
     227.0       9.2
     228.0      10.5
     229.0       8.8
     230.0       4.6
     231.0      15.1
     232.0       3.6
     233.0       1.6
     237.0      12.4
     238.0       2.5
     239.0       1.7
     241.0       4.6
     242.0      11.4
     243.0       2.8
     244.0       8.8
     245.0       5.0
     246.0       1.8
     252.0       2.3
     253.0       1.7
     254.0       1.4
     255.0      68.6
     256.0      13.7
     257.0       2.6
     260.0       3.5
     269.0       1.5
     270.0      68.2
     271.0      14.4
     272.0       4.4
     273.0       9.2
     274.0       1.9
     286.0       5.7
     287.0       1.9
     288.0     100.0
     289.0      20.5
     290.0       3.3

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₉ H₂₈ O₂	0.044 g : 0.5 ml CDCl₃
3beta-hydroxy-5-androsten-17-one

    Assign.     Shift(ppm)

      A             5.38
      B             3.52
      C             1.94
      D          2.68 to 0.73
      E             1.038
      F             0.889

     Hz     ppm     Int.

    479.63   5.356     67
    310.94   3.472     31
    209.00   2.334    132
    208.31   2.326    128
    207.81   2.321    128
    174.00   1.943    314
    171.00   1.910    157
    169.63   1.895    135
    162.56   1.816    154
    161.31   1.802    167
    158.25   1.767    176
    153.19   1.711    129
    152.19   1.700    139
    149.63   1.671    144
    147.88   1.652    117
    141.25   1.578    147
    140.81   1.573    145
    137.94   1.541    150
    127.75   1.427    128
    119.06   1.330    123
     93.00   1.039    915
     79.63   0.890   1000

in CDCl3