126-27-2

奥昔卡因(126-27-2)质谱(MS)

分子式:C28H41N3O3

分子量: 467.64

InChI:InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3

InChIKey: FTLDJPRFCGDUFH-UHFFFAOYSA-N

Smiles:N(CC(N(C(C)(C)CC1=CC=CC=C1)C)=O)(CC(N(C(C)(C)CC1=CC=CC=C1)C)=O)CCO

Mass

MS-IW-6352          
oxethazaine
C28H41N3O3          (Mass of molecular ion:    467)

   Source Temperature: 180 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      18.0       1.9
      39.0       1.4
      41.0       1.6
      42.0       3.2
      43.0       1.3
      44.0       5.9
      51.0       1.0
      55.0       2.3
      56.0       5.8
      57.0       1.1
      58.0       1.2
      65.0       2.5
      70.0       1.2
      71.0       1.2
      72.0      10.9
      74.0       9.9
      84.0       1.5
      86.0      11.3
      87.0       1.3
      91.0      20.2
      92.0       2.1
      93.0       1.3
     101.0       2.8
     105.0       1.5
     113.0       2.7
     114.0       2.7
     115.0       8.0
     116.0       2.1
     117.0      20.2
     118.0       2.3
     125.0       1.1
     127.0      12.5
     128.0       1.8
     129.0       1.6
     131.0       5.2
     132.0      16.5
     133.0       6.9
     142.5       1.7
     143.0       3.7
     145.0     100.0
     146.0       7.6
     155.0       1.4
     172.0       2.5
     184.0       6.8
     185.0       1.5
     226.0       1.4
     259.0       3.2
     277.0      32.1
     278.0       6.0
     286.0       1.0
     304.0       6.9
     305.0       2.6
     316.0       5.9
     317.0       3.6
     318.0       1.1
     358.0       2.1
     376.0       1.0
     449.0       8.1
     450.0       2.6
     467.0       2.3
     468.0       1.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₂₈ H₄₁ N₃ O₃	0.036 g : 0.5 ml CDCl₃
oxethazaine

    Assign.     Shift(ppm)

      A             7.24
      B             7.21
      C             7.125
      D             5.34
      E             3.61
      F             3.211
      G             3.007
      J             2.499
      K             1.445
     
     ASSIGNED BY SHIFT-REAGENT.

     Hz     ppm     Int.

   2903.32   7.265     36
   2896.85   7.249    124
   2895.39   7.245     63
   2891.11   7.235     65
   2889.65   7.231    143
   2886.11   7.222     94
   2884.52   7.218     59
   2879.39   7.205     65
   2852.05   7.137    115
   2850.22   7.132    128
   2848.27   7.127     38
   2843.99   7.117    106
   2842.65   7.113     80
   1442.02   3.609    385
   1283.33   3.212    300
   1206.79   3.020     40
   1201.78   3.008     53
   1196.90   2.995     39
    998.66   2.499    742
    577.51   1.446   1000

in CDCl3