853-23-6

醋酸去氢表雄酮(853-23-6)核磁图(¹³CNMR)

分子式:C21H30O3

分子量: 330.47

InChI:InChI=1/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3/t15-,16-,17-,18-,20-,21-/s3

InChIKey: NCMZQTLCXHGLOK-JJBWSQFHNA-N

Smiles:C[C@]12CC[C@H](OC(=O)C)CC1=CC[C@@]1([H])[C@]3([H])CCC(=O)[C@@]3(C)CC[C@]21[H] |&1:1,4,13,15,21,25,r|

¹³CNMR

IR1

Raman

Mass

MS2015-05303CW      
17-oxo-5-androsten-3beta-yl acetate
C21H30O3            (Mass of molecular ion:    330)

   Source Temperature: 245 °C
   Sample Temperature:  25 °C
   Direct, 70 eV

      41.0       3.9
      43.0      10.1
      53.0       1.6
      55.0       3.8
      65.0       1.1
      67.0       4.6
      69.0       1.2
      77.0       3.4
      78.0       1.0
      79.0       7.1
      80.0       1.1
      81.0       5.2
      91.0       9.7
      92.0       2.7
      93.0       9.8
      94.0       2.4
      95.0       3.2
      97.0       4.8
      98.0       1.1
     105.0      10.5
     106.0       4.9
     107.0      14.0
     108.0       5.2
     109.0       2.6
     115.0       1.6
     117.0       4.2
     118.0       2.4
     119.0       6.4
     120.0       6.1
     121.0      35.8
     122.0       5.3
     123.0       1.7
     128.0       1.8
     129.0       3.2
     130.0       1.5
     131.0       5.6
     132.0       1.8
     133.0       4.3
     134.0       2.0
     135.0       2.2
     136.0       1.4
     137.0       1.0
     141.0       1.5
     142.0       1.2
     143.0       6.3
     144.0       2.0
     145.0       8.8
     146.0       3.0
     147.0       5.4
     148.0       3.3
     149.0       4.3
     150.0       5.3
     151.0       1.0
     155.0       1.3
     157.0       4.0
     158.0       2.2
     159.0       6.0
     160.0       2.1
     161.0       2.3
     162.0       1.3
     163.0       1.6
     169.0       1.2
     171.0       3.9
     172.0       2.9
     173.0       2.9
     174.0       2.2
     175.0       1.0
     181.0       1.0
     183.0       1.2
     185.0       3.4
     186.0       1.3
     187.0       1.1
     195.0       1.1
     197.0       1.6
     199.0       7.2
     200.0       2.0
     201.0       2.1
     211.0       1.9
     212.0       1.1
     213.0       7.6
     214.0       5.0
     215.0       1.7
     216.0       1.3
     226.0       1.5
     227.0       4.7
     228.0       3.5
     229.0       1.2
     237.0       5.3
     238.0       1.1
     241.0       1.8
     242.0       5.0
     243.0       1.0
     252.0       1.1
     255.0      22.3
     256.0       4.4
     270.0     100.0
     271.0      20.7
     272.0       2.4

in CDCl3