475-31-0

甘氨胆酸(475-31-0)质谱(MS)

分子式:C26H43NO6

分子量: 465.63

InChI:InChI=1/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/s3

InChIKey: RFDAIACWWDREDC-NSPZZGDONA-N

Smiles:O[C@@H]1C[C@]2([H])C[C@H](O)CC[C@]2(C)[C@@]2([H])C[C@H](O)[C@@]3([C@@]([H])([C@H](C)CCC(=O)NCC(=O)O)CC[C@@]3([H])[C@]12[H])C |&1:1,3,6,10,12,15,17,18,20,33,35,r|

¹³CNMR

IR1

IR2

Mass

MS-NW-9122          
N-(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)glycine
C26H43NO6           (Mass of molecular ion:    465)

   Source Temperature: 230 °C
   Sample Temperature: 220 °C
   Direct, 75 eV

      17.0       1.3
      18.0       6.9
      27.0       1.2
      28.0       3.5
      29.0       3.1
      30.0       7.6
      32.0       1.5
      39.0       1.3
      41.0       6.3
      42.0       1.9
      43.0       6.4
      44.0       5.5
      53.0       1.7
      55.0      11.8
      56.0       1.7
      57.0       2.5
      58.0       1.8
      59.0       1.3
      67.0       6.7
      68.0       1.3
      69.0       4.4
      71.0       3.3
      73.0       4.5
      74.0       1.3
      76.0       5.3
      77.0       3.1
      79.0       8.0
      80.0       1.4
      81.0      12.5
      82.0       1.7
      83.0       5.0
      84.0       1.5
      85.0       2.0
      86.0       2.7
      89.0       1.1
      91.0       9.1
      92.0       2.0
      93.0      11.5
      94.0       5.1
      95.0      10.5
      96.0       1.7
      97.0       2.4
      99.0       1.6
     100.0       1.2
     101.0       1.5
     105.0      14.1
     106.0       4.3
     107.0      11.8
     108.0       3.4
     109.0       7.4
     110.0       1.8
     111.0       2.4
     112.0       2.4
     113.0       1.0
     114.0       5.8
     115.0       2.3
     117.0      10.0
     118.0       4.6
     119.0       9.7
     120.0       3.6
     121.0       8.1
     122.0       2.2
     123.0       3.2
     124.0       1.1
     125.0       2.0
     127.0       1.2
     128.0       1.9
     129.0       3.8
     130.0       5.0
     131.0       9.2
     132.0       3.6
     133.0       8.0
     134.0       2.7
     135.0       6.3
     136.0       1.3
     137.0       1.7
     140.0       1.2
     141.0       2.3
     142.0       2.3
     143.0      10.7
     144.0       5.1
     145.0      15.8
     146.0       4.2
     147.0      10.6
     148.0       2.2
     149.0       3.0
     151.0       1.1
     153.0       1.4
     154.0       1.0
     155.0       4.0
     156.0       2.8
     157.0      11.8
     158.0       7.4
     159.0      16.1
     160.0       3.6
     161.0       5.8
     162.0       1.6
     163.0       2.8
     165.0       1.6
     167.0       1.4
     168.0       1.1
     169.0       5.9
     170.0       2.9
     171.0       8.7
     172.0      10.3
     173.0       7.2
     174.0       2.1
     175.0       3.0
     176.0       1.0
     177.0       1.6
     179.0       1.0
     181.0       2.3
     182.0       1.3
     183.0       5.4
     184.0       3.1
     185.0       6.8
     186.0       3.0
     187.0       4.0
     188.0       1.2
     189.0       1.9
     191.0       1.0
     193.0       1.6
     194.0       1.6
     195.0       3.2
     196.0       1.7
     197.0       7.4
     198.0       3.8
     199.0      18.0
     200.0       4.4
     201.0       3.5
     202.0       1.0
     203.0       1.2
     207.0       1.5
     209.0       2.6
     210.0       1.2
     211.0      10.8
     212.0       3.9
     213.0       4.5
     214.0       1.9
     215.0       2.9
     216.0       1.7
     217.0       2.8
     221.0       1.0
     223.0       1.6
     224.0       1.0
     225.0       3.7
     226.0      20.6
     227.0       9.1
     228.0       2.4
     229.0       4.6
     230.0       1.3
     231.0       1.5
     233.0       1.4
     235.0       1.5
     237.0       2.4
     238.0       2.6
     239.0       2.6
     240.0       1.7
     241.0       1.4
     243.0       1.4
     244.0       5.0
     245.0       3.4
     246.0       2.5
     247.0       4.8
     248.0       2.8
     249.0       1.8
     251.0       5.0
     252.0       3.0
     253.0     100.0
     254.0      22.1
     255.0       4.5
     256.0       1.0
     257.0       1.0
     258.0       1.0
     259.0       1.2
     260.0       2.0
     261.0       1.3
     263.0       1.1
     265.0       1.2
     267.0       1.1
     269.0       3.2
     270.0       1.4
     271.0      41.3
     272.0       9.4
     273.0       1.5
     279.0       1.9
     280.0       1.3
     281.0       4.3
     282.0       2.0
     283.0       1.1
     285.0       1.0
     289.0       1.6
     293.0       1.3
     294.0       2.2
     295.0       2.4
     297.0       1.2
     298.0       1.1
     299.0       3.3
     300.0       9.5
     301.0       2.5
     303.0       1.1
     311.0       1.0
     312.0       2.2
     313.0       2.9
     321.0       2.6
     335.0       1.0
     336.0       1.2
     337.0       1.0
     339.0       8.2
     340.0       2.2
     343.0       2.5
     352.0       1.3
     353.0       2.2
     354.0      13.4
     355.0       6.3
     356.0       2.1
     357.0       7.2
     358.0       1.9
     372.0       9.5
     373.0       2.7
     396.0       1.9
     411.0       3.6
     412.0       1.4
     429.0       1.7

in DMSO-d6