鹽酸托哌酮(3644-61-9)核磁圖(¹HNMR)

產(chǎn)品名稱:鹽酸托哌酮

CAS:3644-61-9

分子式:C16H24ClNO

分子量: 281.82

InChI:InChI=1S/C16H23NO.ClH/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17;/h6-9,14H,3-5,10-12H2,1-2H3;1H

InChIKey: ZBUVYROEHQQAKL-UHFFFAOYSA-N

Smiles:C1(=CC=C(C)C=C1)C(=O)C(C)CN1CCCCC1.Cl

Mass

MS-IW-2658          
2,4'-dimethyl-3-piperidinopropiophenone hydrochloride
C16H23NO HCl        (Mass of molecular ion:    245)

   Source Temperature: 150 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      28.0       1.6
      29.0       1.4
      30.0       1.5
      36.0       5.8
      38.0       2.0
      39.0       2.5
      41.0       5.5
      42.0       4.3
      43.0       1.5
      44.0       2.7
      55.0       4.5
      56.0       2.5
      57.0       1.7
      65.0       4.3
      69.0       1.8
      70.0       1.7
      84.0       5.9
      85.0       2.8
      89.0       1.0
      91.0      12.0
      92.0       1.0
      96.0       1.9
      97.0       3.5
      98.0     100.0
      99.0       7.1
     119.0      24.1
     120.0       2.1
     126.0       1.3
     132.0       1.6
     145.0       1.0
     160.0       5.5
     245.0       1.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₆ H₂₃ N O	0.038 g : 0.5 ml CDCl₃
2,4'-dimethyl-3-piperidinopropiophenone hydrochloride

    Assign.     Shift(ppm)

      A            12.1
      B             8.006
      C             7.325
      D             4.610
      E             3.806
      F     *1      3.519
      G     *1      3.107
      J             3.062
      K     *2      2.791
      L     *2      2.502
      M             2.437
      N             2.256
      P             2.086
      Q             1.84
      R             1.729
      S             1.379
      T             1.290
     
     J(E,J)=-12.6HZ
     J(E,D)=8.6HZ
     J(F,K)=-12.4HZ
     J(G,L)=-12.3HZ
     J(D,J)=2.0HZ
     ASSIGNED BY H-H AND C-H COSY.

     Hz     ppm     Int.

   3203.77   8.017    310
   3197.17   8.000    115
   3195.52   7.996    332
   2931.58   7.336    267
   2927.37   7.325     30
   2923.52   7.316    253
   2922.97   7.314    229
   1851.63   4.634     37
   1849.98   4.630     47
   1842.84   4.612     72
   1835.51   4.593     49
   1834.05   4.590     41
   1536.40   3.845     36
   1527.79   3.823     68
   1523.76   3.813     44
   1519.18   3.802     40
   1515.15   3.792     72
   1506.54   3.770     37
   1412.95   3.536     44
   1412.58   3.535     44
   1411.85   3.533     43
   1400.86   3.506     48
   1400.49   3.505     48
   1248.83   3.125     44
   1248.28   3.124     44
   1236.74   3.095     51
   1236.19   3.094     51
   1231.25   3.081     69
   1229.23   3.076     87
   1227.40   3.072     59
   1218.42   3.049     52
   1216.41   3.044     75
   1121.89   2.808     49
   1118.96   2.800     38
   1112.74   2.785     38
   1109.62   2.777     51
   1006.68   2.519     56
   1003.57   2.512     40
    997.34   2.496     41
    994.41   2.489     58
    974.08   2.438   1000
    909.79   2.277     40
    908.51   2.274     32
    907.96   2.272     32
    898.80   2.249     30
    894.95   2.240     39
    841.10   2.105     39
    839.82   2.102     31
    839.45   2.101     30
    828.46   2.073     31
    826.45   2.068     42
    744.94   1.864     69
    742.56   1.859     69
    736.51   1.843     47
    731.57   1.831     78
    731.20   1.830     77
    727.72   1.821     62
    698.78   1.749     45
    696.95   1.744     43
    684.31   1.713     38
    682.30   1.708     36
    557.38   1.395     44
    547.85   1.371     32
    544.37   1.363     40
    519.46   1.300    618
    512.13   1.282    610

in CDCl3