1448-36-8

胆酸甲酯(1448-36-8)红外图谱(IR1)

分子式:C25H42O5

分子量: 422.6

InChI:InChI=1/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/s3

InChIKey: DLYVTEULDNMQAR-DMBVOUOSNA-N

Smiles:[C@@]12([H])[C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@H](CC[C@@]21[H])[C@H](C)CCC(=O)OC |&1:0,2,5,8,12,14,17,19,21,24,26,r|

IR1

IR2

Mass

MS-IW-8115          
methyl cholate
C25H42O5            (Mass of molecular ion:    422)

   Source Temperature: 180 °C
   Sample Temperature: 190 °C
   Direct, 75 eV

      15.0       1.0
      17.0       1.5
      18.0       6.9
      27.0       1.3
      28.0       3.7
      29.0       3.2
      31.0       1.7
      39.0       1.8
      41.0       9.2
      43.0       7.4
      53.0       2.7
      55.0      17.3
      56.0       1.6
      57.0       3.2
      59.0       2.7
      65.0       1.6
      67.0      10.7
      68.0       2.1
      69.0       7.0
      70.0       1.1
      71.0       1.9
      73.0       3.8
      74.0       1.9
      77.0       5.2
      78.0       1.3
      79.0      12.5
      80.0       2.4
      81.0      18.4
      82.0       2.7
      83.0       8.1
      84.0       2.1
      85.0       2.6
      87.0       1.2
      91.0      13.8
      92.0       2.9
      93.0      16.2
      94.0       6.9
      95.0      15.5
      96.0       2.6
      97.0       3.9
      98.0       1.1
      99.0       2.1
     101.0       1.0
     103.0       1.3
     104.0       1.0
     105.0      16.8
     106.0       4.4
     107.0      15.5
     108.0       4.6
     109.0      11.2
     110.0       2.2
     111.0       2.9
     115.0       7.8
     116.0       1.9
     117.0       5.7
     118.0       3.9
     119.0      12.7
     120.0       4.4
     121.0      12.0
     122.0       3.5
     123.0       5.5
     124.0       1.5
     125.0       2.2
     127.0       1.4
     128.0       3.2
     129.0       5.4
     130.0       2.5
     131.0      11.5
     132.0       4.1
     133.0      10.8
     134.0       3.6
     135.0       7.9
     136.0       2.0
     137.0       3.0
     139.0       1.3
     141.0       6.2
     142.0       3.0
     143.0      14.6
     144.0       6.2
     145.0      23.7
     146.0       5.8
     147.0      14.0
     148.0       3.0
     149.0       4.4
     150.0       1.3
     151.0       1.4
     152.0       1.3
     153.0       1.8
     154.0       4.9
     155.0       6.3
     156.0       3.5
     157.0      14.0
     158.0       6.4
     159.0      18.1
     160.0       4.8
     161.0       7.6
     162.0       2.2
     163.0       4.0
     164.0       1.5
     165.0       3.0
     166.0       1.2
     167.0       2.3
     168.0       1.6
     169.0       6.4
     170.0       3.1
     171.0      11.9
     172.0       7.7
     173.0      10.1
     174.0       3.2
     175.0       4.8
     176.0       1.6
     177.0       2.7
     178.0       1.9
     179.0       2.3
     180.0       1.4
     181.0       3.4
     182.0       1.5
     183.0       6.8
     184.0       3.4
     185.0       9.5
     186.0       3.4
     187.0       7.1
     188.0       1.9
     189.0       3.2
     190.0       1.6
     191.0       1.9
     192.0       1.1
     193.0       2.8
     194.0       2.0
     195.0       5.7
     196.0       2.7
     197.0       8.9
     198.0       4.2
     199.0      13.8
     200.0       4.3
     201.0       8.0
     202.0       2.4
     203.0       2.6
     205.0       1.7
     206.0       1.1
     207.0       3.8
     208.0       3.3
     209.0       5.6
     210.0       2.2
     211.0      16.5
     212.0       5.7
     213.0       8.3
     214.0       3.9
     215.0       6.8
     216.0       3.0
     217.0       3.9
     218.0       1.8
     219.0       1.9
     220.0       1.0
     221.0       2.2
     222.0       1.3
     223.0       2.7
     224.0       2.2
     225.0       5.6
     226.0      22.2
     227.0      16.5
     228.0       4.8
     229.0      10.2
     230.0       2.8
     231.0       2.8
     232.0       2.9
     233.0       2.5
     234.0       1.3
     235.0       2.2
     236.0       1.3
     237.0       3.0
     238.0       2.1
     239.0       3.4
     240.0       2.1
     241.0       2.0
     242.0       1.1
     243.0       2.4
     244.0       8.2
     245.0       5.1
     246.0       1.8
     247.0       4.6
     248.0       2.2
     249.0       2.8
     250.0       1.8
     251.0       5.2
     252.0       4.1
     253.0     100.0
     254.0      23.4
     255.0       4.6
     256.0       1.0
     257.0       1.3
     258.0       1.5
     259.0       2.7
     260.0       7.4
     261.0      20.6
     262.0       6.9
     263.0       3.8
     264.0       2.1
     265.0       2.9
     266.0       1.4
     267.0       1.1
     269.0       2.9
     270.0       1.5
     271.0      84.0
     272.0      19.1
     273.0       5.3
     274.0       4.3
     275.0       2.2
     276.0       1.2
     277.0       1.8
     278.0       1.9
     279.0       2.3
     280.0       2.7
     281.0      10.9
     282.0       3.8
     283.0       1.3
     286.0       1.1
     287.0       1.0
     289.0       7.8
     290.0       1.9
     293.0       2.2
     294.0       1.5
     295.0       5.0
     296.0       1.3
     297.0       1.2
     299.0       3.8
     300.0       2.1
     301.0       1.5
     303.0       2.8
     304.0       1.1
     308.0       1.4
     311.0       1.1
     312.0       1.6
     313.0       5.7
     314.0      10.3
     315.0       2.9
     316.0       1.7
     318.0       1.8
     319.0       1.1
     321.0       3.8
     322.0       1.1
     325.0       1.3
     326.0       1.4
     327.0       2.8
     328.0       1.0
     331.0       1.6
     336.0       1.9
     337.0       1.6
     339.0       1.9
     343.0       1.4
     353.0      11.7
     354.0       5.0
     355.0      10.1
     356.0       2.7
     357.0      10.7
     358.0       3.1
     368.0      31.8
     369.0      10.0
     370.0       2.0
     371.0       8.8
     372.0       3.0
     373.0       1.4
     386.0      37.4
     387.0      11.1
     388.0       1.9
     404.0       1.9

KBr disc