4651-67-6

3Α-羥基-7-氧代-5Β-膽烷酸(4651-67-6)紅外圖譜(IR1)

分子式:C24H38O4

分子量: 390.56

InChI:InChI=1/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/s3

InChIKey: DXOCDBGWDZAYRQ-QHVQYUNXNA-N

Smiles:C(O)(=O)CC[C@H]([C@@H]1[C@@]2(C)CC[C@]3([H])[C@@]4(C)CC[C@@H](O)C[C@@]4([H])CC(=O)[C@@]3([H])[C@]2([H])CC1)C |&1:5,6,7,11,13,17,20,25,27,r|

¹³CNMR

IR1

IR2

Mass

MS-IW-8123          
3alpha-hydroxy-7-oxo-5beta-cholan-24-oic acid
C24H38O4            (Mass of molecular ion:    390)

   Source Temperature: 200 °C
   Sample Temperature: 180 °C
   Direct, 75 eV

      17.0       2.5
      18.0      11.7
      26.0       1.6
      27.0       7.3
      28.0       5.9
      29.0      13.4
      31.0       2.0
      39.0      11.0
      40.0       2.4
      41.0      39.5
      42.0       4.4
      43.0      22.9
      44.0       1.9
      45.0       3.9
      50.0       1.4
      51.0       3.3
      52.0       1.6
      53.0      14.4
      54.0       4.4
      55.0      62.6
      56.0       4.3
      57.0       8.1
      58.0       1.0
      59.0       5.8
      60.0       4.1
      63.0       1.7
      65.0       8.1
      66.0       3.7
      67.0      39.9
      68.0      12.8
      69.0      20.8
      70.0       3.1
      71.0       4.9
      73.0       2.6
      74.0       1.2
      76.0       1.0
      77.0      23.1
      78.0       5.7
      79.0      48.7
      80.0      11.2
      81.0      50.8
      82.0      11.7
      83.0      18.1
      84.0       5.0
      85.0       7.4
      87.0       1.2
      89.0       2.2
      91.0      47.2
      92.0      11.6
      93.0      63.4
      94.0      36.3
      95.0      51.6
      96.0       9.7
      97.0       9.3
      98.0       2.0
      99.0       3.9
     101.0       8.8
     102.0       2.1
     103.0       4.8
     104.0       2.7
     105.0      40.6
     106.0      14.3
     107.0      43.5
     108.0      19.5
     109.0      30.8
     110.0       7.3
     111.0       5.4
     112.0       1.7
     113.0       1.9
     114.0       1.7
     115.0       9.4
     116.0       3.9
     117.0      13.3
     118.0      10.7
     119.0      33.3
     120.0      13.3
     121.0      35.7
     122.0      17.0
     123.0      15.9
     124.0       6.8
     125.0       5.6
     126.0       1.6
     127.0       6.2
     128.0       9.2
     129.0      12.6
     130.0       5.7
     131.0      23.2
     132.0      12.3
     133.0      32.0
     134.0      16.7
     135.0      34.3
     136.0      18.9
     137.0      13.2
     138.0       7.9
     139.0       4.3
     140.0       4.6
     141.0      10.5
     142.0       6.7
     143.0      18.6
     144.0      11.7
     145.0      32.0
     146.0      13.2
     147.0      31.0
     148.0      20.3
     149.0      16.1
     150.0      27.5
     151.0      13.2
     152.0       5.2
     153.0       6.1
     154.0       3.8
     155.0      12.1
     156.0       7.7
     157.0      25.2
     158.0      14.7
     159.0      30.6
     160.0      12.9
     161.0      26.2
     162.0      14.4
     163.0      24.0
     164.0       7.6
     165.0       8.4
     166.0       3.5
     167.0       4.8
     168.0       3.1
     169.0      18.3
     170.0       8.5
     171.0      29.8
     172.0      13.2
     173.0      15.0
     174.0       9.7
     175.0      13.5
     176.0      11.2
     177.0      27.9
     178.0      10.2
     179.0      11.3
     180.0       5.9
     181.0      28.1
     182.0       6.7
     183.0      12.9
     184.0       9.1
     185.0      16.8
     186.0       6.6
     187.0      12.9
     188.0       4.7
     189.0      13.8
     190.0       6.5
     191.0       6.9
     192.0       4.3
     193.0       5.3
     194.0      33.9
     195.0      25.9
     196.0       7.5
     197.0      25.1
     198.0       9.1
     199.0      17.8
     200.0       8.0
     201.0      12.4
     202.0       6.7
     203.0       8.1
     204.0       3.7
     205.0       5.7
     206.0       3.2
     207.0      20.3
     208.0       6.7
     209.0      12.4
     210.0       9.5
     211.0      53.0
     212.0      17.5
     213.0      12.6
     214.0       5.8
     215.0      12.9
     216.0       6.9
     217.0      16.1
     218.0      15.0
     219.0       8.7
     220.0      11.3
     221.0       6.0
     222.0       2.8
     223.0       4.5
     224.0       3.1
     225.0      12.8
     226.0      23.7
     227.0      14.5
     228.0       5.7
     229.0      21.5
     230.0       9.8
     231.0      12.9
     232.0       9.9
     233.0       6.0
     234.0       4.8
     235.0      22.6
     236.0       7.1
     237.0       5.5
     238.0       3.3
     239.0      13.0
     240.0       5.8
     241.0       4.0
     242.0       6.7
     243.0       9.3
     244.0      15.2
     245.0      19.0
     246.0       6.5
     247.0      15.9
     248.0       9.0
     249.0       8.4
     250.0       3.8
     251.0       5.0
     252.0       3.8
     253.0      57.0
     254.0      14.4
     255.0       4.6
     256.0       2.9
     257.0       6.6
     258.0       7.0
     259.0       4.5
     260.0      27.8
     261.0      13.5
     262.0      10.6
     263.0       9.8
     264.0       4.7
     265.0       3.8
     266.0       2.2
     267.0       2.2
     268.0       1.2
     269.0       4.2
     270.0       2.3
     271.0      27.5
     272.0       8.2
     273.0       2.9
     274.0       6.3
     275.0       3.0
     276.0       5.4
     277.0       3.1
     278.0     100.0
     279.0      38.9
     280.0      10.0
     281.0       8.8
     282.0       4.0
     283.0       2.6
     284.0       1.6
     285.0       1.9
     286.0       3.4
     287.0       4.1
     288.0       7.8
     289.0      24.3
     290.0       7.8
     291.0       2.1
     292.0       1.0
     293.0       2.2
     294.0       1.6
     295.0       2.6
     296.0       1.2
     297.0       4.3
     298.0       5.6
     299.0      14.3
     300.0      28.0
     301.0       7.6
     302.0       3.6
     303.0       4.1
     304.0       2.0
     308.0       2.0
     311.0       3.6
     312.0       3.8
     313.0      12.5
     314.0       5.6
     315.0       4.0
     316.0       2.3
     317.0       1.9
     318.0       4.3
     319.0       1.9
     320.0       1.1
     321.0      11.6
     322.0       3.4
     325.0       1.5
     326.0       3.2
     327.0       1.1
     328.0       1.0
     329.0       2.1
     330.0       1.4
     331.0       3.2
     332.0       1.0
     334.0       1.0
     335.0       1.1
     336.0       4.8
     337.0       3.4
     339.0      44.2
     340.0      11.9
     341.0       2.3
     343.0       1.1
     344.0       2.1
     353.0       1.8
     354.0      62.2
     355.0      20.1
     356.0       4.6
     357.0      34.5
     358.0       9.2
     359.0       1.6
     372.0      80.5
     373.0      23.8
     374.0       4.5
     375.0       1.3
     390.0      41.9
     391.0      12.6
     392.0       2.1

in DMSO-d6