521-78-8

马来酸三甲丙咪嗪(521-78-8)核磁图(¹³CNMR)

分子式:C24H30N2O4

分子量: 410.51

InChI:InChI=1S/C20H26N2.C4H4O4/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22;5-3(6)1-2-4(7)8/h4-11,16H,12-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

InChIKey: YDGHCKHAXOUQOS-BTJKTKAUSA-N

Smiles:N1(CC(C)CN(C)C)C2C(=CC=CC=2)CCC2C=CC=CC1=2.C(/C(=O)O)=C/C(=O)O

Mass

MS-IW-3770          
5-(3-dimethylamino-2-methylpropyl)-10,11-dihydro-5H-dibenz(b,f)azepine maleate
C20H26N2 C4H4O4     (Mass of molecular ion:    294)

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

      18.0       3.2
      26.0       3.8
      27.0       2.6
      28.0       1.3
      29.0       1.1
      30.0       2.1
      39.0       1.3
      41.0       1.5
      42.0       4.3
      43.0       1.8
      44.0       3.7
      45.0       3.9
      51.0       1.1
      53.0       1.4
      54.0       4.0
      55.0       2.8
      57.0       1.6
      58.0      85.0
      59.0       3.9
      63.0       1.0
      65.0       2.0
      70.0       1.6
      71.0       3.0
      72.0       8.1
      77.0       2.4
      84.0      14.5
      85.0       2.6
      86.0       1.6
      89.0       2.5
      90.0       1.4
      91.0       5.5
      98.0       2.0
      99.0      23.3
     100.0       3.0
     106.0       1.6
     115.0       1.7
     116.0       1.6
     117.0       2.0
     118.0       1.7
     128.0       1.3
     130.0       4.9
     131.0       1.2
     143.0       1.9
     144.0       1.9
     152.0       1.8
     165.0       4.1
     166.0       1.9
     167.0       2.8
     177.0       1.0
     178.0       4.1
     179.0       4.7
     180.0       3.0
     190.0       1.0
     191.0       3.2
     192.0       7.3
     193.0      26.4
     194.0      18.9
     195.0      10.2
     196.0       1.4
     204.0       2.8
     205.0       1.4
     206.0       6.0
     207.0       2.6
     208.0      41.2
     209.0       9.7
     210.0       1.0
     218.0       2.3
     219.0       1.6
     220.0       7.3
     221.0       1.7
     232.0       1.3
     234.0      29.7
     235.0       8.1
     236.0       4.4
     248.0      26.4
     249.0     100.0
     250.0      19.9
     251.0       1.9
     294.0      28.2
     295.0       6.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₂₀ H₂₆ N₂	0.040 g : 0.5 ml CDCl₃
5-(3-dimethylamino-2-methylpropyl)-10,11-dihydro-5H-dibenz(b,f)azepine maleate

    Assign.     Shift(ppm)

      A            12.
      B             7.14
      C             7.11
      D             7.049
      E             6.950
      F             6.251
      G     *1      3.725
      J     *1      3.536
      K             3.164
      L     *2      3.123
      M     *2      2.854
      N             2.62
      P             2.21
      Q             1.137
     
     ASSIGNED BY C-H COSY.
     J(G,J)=-13.2HZ
     J(G,P)=6.2HZ
     J(J,P)=8.6HZ
     J(L,M)=-12.9HZ
     J(L,P)=3.9HZ
     J(M,P)=9.2HZ

     Hz     ppm     Int.

   2863.63   7.166     58
   2861.79   7.161     72
   2855.38   7.145    124
   2854.65   7.143    135
   2853.92   7.142    135
   2848.24   7.127    122
   2846.77   7.124    268
   2845.49   7.120    153
   2839.26   7.105    195
   2837.80   7.101    151
   2821.31   7.060    183
   2820.21   7.057    200
   2813.25   7.040    134
   2812.16   7.037    129
   2785.05   6.969    128
   2783.76   6.966    122
   2777.72   6.951    188
   2776.62   6.948    173
   2770.39   6.933     94
   2769.11   6.929     88
   2498.39   6.252   1000
   1499.40   3.752     38
   1493.17   3.737     41
   1486.21   3.719     54
   1480.17   3.704     54
   1423.20   3.562     55
   1414.78   3.541     59
   1410.20   3.529     45
   1401.59   3.508     44
   1264.58   3.165    523
   1256.34   3.144     63
   1252.49   3.134     58
   1243.52   3.112     58
   1239.67   3.102     57
   1151.38   2.881     54
   1142.23   2.859     61
   1138.56   2.849     50
   1129.40   2.826     51
   1046.98   2.620     62
    457.92   1.146    358
    451.32   1.130    352

in CDCl3