128-13-2

熊去氧胆酸(128-13-2)红外图谱(IR1)

分子式:C24H40O4

分子量: 392.57

InChI:InChI=1/C24H40O4/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/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/s3

InChIKey: RUDATBOHQWOJDD-ASDBYDCHNA-N

Smiles:[C@@]12([H])CC[C@H]([C@H](C)CCC(=O)O)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@@H](O)C[C@@]3([H])C[C@H](O)[C@@]21[H] |&1:0,4,5,12,16,18,22,25,28,30,r|

¹HNMR

IR1

Raman

Mass

MS-NW-2448          
ursodeoxycholic acid
C24H40O4            (Mass of molecular ion:    392)

   Source Temperature: 280 °C
   Sample Temperature: 190 °C
   Direct, 75 eV

      15.0       1.5
      17.0       8.6
      18.0      42.2
      26.0       2.0
      27.0      14.0
      28.0       8.7
      29.0      28.7
      30.0       1.1
      31.0       4.5
      36.0       2.1
      39.0      14.5
      40.0       3.4
      41.0      72.8
      42.0       5.3
      43.0      27.8
      44.0       2.5
      45.0       4.8
      51.0       3.5
      52.0       1.9
      53.0      21.6
      54.0       5.3
      55.0     100.0
      56.0       6.4
      57.0      14.6
      58.0       1.6
      59.0       9.2
      60.0       7.3
      63.0       1.2
      65.0       9.4
      66.0       4.4
      67.0      63.6
      68.0      16.2
      69.0      33.5
      70.0       9.3
      71.0       7.5
      72.0       1.0
      73.0       3.4
      74.0       1.4
      77.0      27.1
      78.0       7.0
      79.0      61.9
      80.0      14.5
      81.0      84.2
      82.0      15.5
      83.0      21.3
      84.0       5.0
      85.0      13.1
      86.0       1.2
      87.0       1.1
      89.0       1.2
      91.0      55.3
      92.0      14.8
      93.0      78.4
      94.0      55.2
      95.0      77.6
      96.0      15.7
      97.0      11.0
      98.0       3.0
      99.0       7.5
     100.0       1.1
     101.0       6.7
     102.0       2.5
     103.0       5.8
     104.0       4.3
     105.0      65.4
     106.0      31.2
     107.0      60.0
     108.0      28.9
     109.0      49.4
     110.0      10.9
     111.0       9.0
     112.0       2.3
     113.0       1.7
     114.0       1.8
     115.0       8.5
     116.0       4.0
     117.0      17.2
     118.0      16.1
     119.0      45.7
     120.0      28.1
     121.0      43.1
     122.0      26.3
     123.0      18.9
     124.0       6.3
     125.0       6.9
     126.0       2.2
     127.0       6.2
     128.0       8.0
     129.0      11.4
     130.0       5.3
     131.0      31.6
     132.0      15.4
     133.0      38.2
     134.0      20.2
     135.0      30.5
     136.0      10.0
     137.0      12.4
     138.0      20.3
     139.0      19.4
     140.0      24.0
     141.0      15.3
     142.0       6.0
     143.0      17.5
     144.0       8.4
     145.0      48.0
     146.0      19.1
     147.0      39.8
     148.0      26.2
     149.0      17.3
     150.0       6.0
     151.0       4.7
     152.0      14.2
     153.0       8.6
     154.0       3.2
     155.0       8.6
     156.0       4.1
     157.0      21.9
     158.0      15.4
     159.0      36.9
     160.0      21.2
     161.0      28.8
     162.0      18.7
     163.0      13.8
     164.0       4.5
     165.0       6.2
     166.0       2.1
     167.0       3.6
     168.0       2.5
     169.0       5.5
     170.0       2.5
     171.0      14.6
     172.0       9.0
     173.0      21.5
     174.0      14.6
     175.0      13.4
     176.0       8.9
     177.0       8.2
     178.0       7.6
     179.0       5.4
     180.0       2.5
     181.0      10.7
     182.0       3.2
     183.0       5.2
     184.0       2.2
     185.0      13.2
     186.0       6.5
     187.0      13.2
     188.0       5.7
     189.0       9.1
     190.0       4.0
     191.0       4.5
     192.0       5.0
     193.0       5.1
     194.0      19.5
     195.0       8.9
     196.0       2.9
     197.0       6.7
     198.0       2.9
     199.0      18.3
     200.0       9.1
     201.0      26.4
     202.0      11.7
     203.0       7.4
     204.0       3.6
     205.0       3.7
     206.0       2.1
     207.0       5.4
     208.0       3.4
     209.0       3.5
     210.0       1.8
     211.0       5.4
     212.0       3.3
     213.0      38.5
     214.0      14.8
     215.0      23.8
     216.0      10.4
     217.0      14.0
     218.0       4.5
     219.0       4.3
     220.0       2.5
     221.0       3.3
     222.0       1.8
     223.0       2.2
     224.0       1.3
     225.0       2.8
     226.0       2.6
     227.0       8.2
     228.0      30.4
     229.0      16.9
     230.0       5.0
     231.0      12.9
     232.0      18.4
     233.0       8.1
     234.0      11.0
     235.0      10.3
     236.0       6.5
     237.0       3.5
     238.0       2.2
     239.0       3.3
     240.0       2.0
     241.0       6.0
     242.0       5.0
     243.0       2.4
     244.0       1.8
     245.0       2.8
     246.0      23.3
     247.0       8.5
     248.0       8.1
     249.0       6.2
     250.0       5.5
     251.0       3.5
     252.0       1.7
     253.0       7.1
     254.0       3.2
     255.0      27.4
     256.0       7.7
     257.0       2.0
     258.0       1.0
     259.0       1.4
     260.0       5.3
     261.0       5.1
     262.0       5.4
     263.0       2.8
     264.0      14.1
     265.0       4.6
     266.0       1.7
     267.0       2.7
     268.0       1.2
     269.0       1.4
     271.0       1.8
     273.0       5.0
     274.0       4.4
     275.0       1.6
     276.0       3.0
     277.0       1.3
     278.0       2.9
     279.0       1.7
     280.0       1.9
     281.0       1.9
     282.0       2.4
     283.0       3.2
     284.0       2.5
     285.0       1.8
     287.0       1.9
     288.0       1.3
     289.0       1.8
     290.0       4.6
     291.0       1.4
     295.0       2.7
     296.0       1.2
     297.0       1.0
     299.0       2.1
     300.0       2.3
     301.0       3.8
     302.0       9.1
     303.0       2.8
     304.0       1.1
     305.0       1.3
     310.0       2.8
     313.0       1.2
     314.0       1.4
     315.0       2.6
     316.0       1.6
     318.0       1.0
     320.0       1.4
     323.0       2.3
     328.0       1.1
     338.0       2.7
     339.0       1.8
     341.0      14.6
     342.0       4.0
     343.0       1.0
     356.0      25.2
     357.0       6.9
     358.0       1.7
     359.0       2.4
     374.0       9.0
     375.0       2.3
     392.0       3.1