641-81-6

去水膽酸(641-81-6)红外图谱(IR1)

分子式:C24H38O4

分子量: 390.56

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

InChIKey: XWJTYEGVQBFZHI-XZNKISCRNA-N

Smiles:C12CC[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@H](CCC=21)[C@H](C)CCC(=O)O |&1:3,6,10,12,15,17,19,23,r|

¹³CNMR

IR1

IR2

Mass

MS-NW-6973          
3alpha,12alpha-dihydroxy-5beta-chol-8(14)-en-24-oic acid
C24H38O4            (Mass of molecular ion:    390)

   Source Temperature: 240 °C
   Sample Temperature: 180 °C
   Direct, 75 eV

      18.0       1.6
      27.0       5.1
      28.0       1.5
      29.0      13.6
      31.0       3.0
      39.0       5.3
      40.0       1.0
      41.0      28.1
      42.0       2.1
      43.0      15.2
      44.0       1.7
      45.0       3.4
      51.0       1.0
      53.0       8.7
      54.0       1.4
      55.0      36.4
      56.0       2.7
      57.0       7.1
      59.0       5.3
      60.0       4.3
      65.0       4.2
      66.0       1.3
      67.0      16.3
      68.0       2.4
      69.0      10.8
      70.0       1.3
      71.0       2.6
      73.0       1.5
      77.0      11.1
      78.0       2.7
      79.0      18.9
      80.0       3.1
      81.0      23.7
      82.0       2.7
      83.0       8.5
      84.0       1.2
      85.0       3.8
      91.0      24.8
      92.0       4.6
      93.0      19.7
      94.0       5.0
      95.0      16.0
      96.0       2.0
      97.0       2.7
      99.0       2.0
     101.0       3.0
     103.0       2.9
     104.0       1.9
     105.0      25.8
     106.0       5.4
     107.0      18.6
     108.0       4.4
     109.0       8.2
     110.0       1.5
     111.0       1.7
     113.0       1.0
     115.0       5.9
     116.0       3.2
     117.0      11.0
     118.0       7.2
     119.0      15.3
     120.0       5.3
     121.0      12.0
     122.0       2.8
     123.0       3.7
     125.0       1.4
     126.0       1.2
     127.0       2.9
     128.0       6.2
     129.0      10.7
     130.0       5.2
     131.0      14.9
     132.0       5.1
     133.0      11.0
     134.0       3.7
     135.0       6.6
     136.0       1.6
     137.0       1.7
     141.0       4.9
     142.0       4.5
     143.0      16.7
     144.0       7.5
     145.0      21.8
     146.0       5.1
     147.0       9.6
     148.0       2.3
     149.0       3.0
     150.0       1.3
     152.0       1.2
     153.0       1.9
     154.0       1.5
     155.0       7.1
     156.0       4.2
     157.0      15.4
     158.0       6.1
     159.0      15.6
     160.0       3.7
     161.0       6.1
     162.0       1.9
     163.0       2.9
     165.0       2.2
     166.0       1.1
     167.0       2.3
     168.0       1.5
     169.0       8.5
     170.0       4.2
     171.0      12.0
     172.0      18.9
     173.0       9.5
     174.0       2.5
     175.0       3.9
     176.0       1.1
     177.0       1.7
     179.0       1.7
     180.0       1.0
     181.0       4.0
     182.0       2.0
     183.0       7.7
     184.0       4.1
     185.0       9.3
     186.0       3.7
     187.0       4.7
     188.0       2.3
     189.0       2.2
     191.0       1.3
     193.0       1.7
     195.0       2.9
     196.0       1.6
     197.0       8.3
     198.0       3.7
     199.0      19.5
     200.0       4.7
     201.0       3.6
     202.0       1.4
     203.0       2.6
     207.0       1.1
     209.0       2.8
     210.0       1.7
     211.0      13.5
     212.0       4.3
     213.0       4.5
     214.0       3.2
     215.0       3.3
     216.0       6.5
     217.0      10.3
     218.0       2.4
     221.0       1.1
     223.0       1.8
     224.0       1.2
     225.0       4.8
     226.0      55.6
     227.0      17.0
     228.0       3.7
     229.0      13.1
     230.0       3.4
     231.0       1.8
     235.0       1.1
     237.0       3.1
     238.0       2.3
     239.0       3.1
     240.0       1.0
     241.0       1.4
     242.0       1.2
     243.0       1.9
     244.0      31.0
     245.0       8.7
     246.0       2.3
     247.0       3.6
     248.0       1.2
     249.0       1.3
     251.0       2.9
     252.0       1.8
     253.0      51.8
     254.0      14.3
     255.0       5.3
     256.0       1.8
     257.0       1.9
     258.0       1.3
     259.0       1.5
     260.0       1.5
     261.0       1.6
     265.0       1.1
     267.0       1.2
     269.0       3.0
     270.0       1.6
     271.0     100.0
     272.0      21.8
     273.0       4.3
     279.0       1.2
     280.0       1.1
     281.0       3.2
     282.0       1.7
     283.0       1.8
     285.0       1.7
     289.0       1.1
     293.0       1.0
     295.0       1.0
     297.0       1.7
     298.0       1.6
     299.0       6.0
     300.0      20.8
     301.0       5.0
     302.0       1.0
     312.0       1.1
     313.0       8.1
     314.0       2.4
     317.0       1.5
     318.0       1.5
     321.0       1.6
     330.0       1.4
     336.0       1.0
     337.0       1.2
     339.0      12.3
     340.0       3.6
     341.0       1.2
     353.0       1.5
     354.0      17.5
     355.0       6.2
     356.0       2.7
     357.0      30.9
     358.0       7.5
     359.0       1.4
     371.0       1.0
     372.0      60.7
     373.0      15.7
     374.0       3.0
     390.0       2.0

in DMSO-d6