3464-50-4

氯乙酸膽固醇(3464-50-4)紅外圖譜(IR1)

分子式:C29H47ClO2

分子量: 463.14

InChI:InChI=1/C29H47ClO2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(32-27(31)18-30)13-15-28(21,4)26(23)14-16-29(24,25)5/h9,19-20,22-26H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,28+,29-/s3

InChIKey: XUXXPLDKUZSGKH-UMBNOVJWNA-N

Smiles:[C@@]12([H])CC=C3C[C@@H](OC(=O)CCl)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])[C@H](C)CCCC(C)C |&1:0,6,14,16,20,22,25,27,r|

IR1

IR2

Mass

MS2001-00199WA      
5-cholesten-3beta-yl chloroacetate
C29H47ClO2          (Mass of molecular ion:    462)

   Source Temperature: 220 °C
   Sample Temperature:  25 °C
   Direct, 70 eV

      29.0       1.5
      41.0       5.0
      43.0      12.3
      55.0       6.6
      57.0       6.7
      67.0       4.8
      69.0       4.1
      71.0       3.2
      77.0       2.0
      79.0       5.1
      81.0       9.3
      83.0       2.1
      91.0       6.8
      92.0       1.8
      93.0       6.8
      94.0       1.8
      95.0       7.0
      97.0       1.4
     105.0       9.3
     106.0       2.7
     107.0       7.8
     108.0       2.4
     109.0       4.0
     117.0       3.6
     118.0       1.7
     119.0       5.6
     120.0       5.7
     121.0       5.2
     122.0       1.2
     123.0       2.0
     129.0       2.3
     130.0       1.3
     131.0       5.6
     132.0       1.6
     133.0       6.7
     134.0       1.8
     135.0       4.0
     143.0       5.5
     144.0       2.3
     145.0      12.3
     146.0       4.1
     147.0      12.2
     148.0       2.8
     149.0       2.7
     157.0       3.1
     158.0       3.1
     159.0       6.7
     160.0       4.0
     161.0       4.2
     162.0       1.2
     163.0       2.0
     171.0       2.0
     173.0       2.5
     174.0       1.0
     175.0       1.3
     185.0       2.0
     187.0       1.2
     199.0       2.7
     200.0       1.2
     201.0       1.5
     205.0       1.8
     206.0       1.5
     213.0       7.4
     214.0       2.3
     215.0       1.2
     227.0       1.1
     228.0       2.1
     229.0       1.3
     245.0       1.3
     246.0       1.3
     247.0       9.8
     248.0       2.4
     255.0       8.4
     256.0       2.0
     259.0       1.2
     260.0       9.4
     261.0       3.0
     274.0       1.0
     283.0       1.2
     326.0       1.9
     353.0      14.8
     354.0       4.3
     367.0       1.3
     368.0     100.0
     369.0      30.2
     370.0       4.6

KBr disc