485-71-2

辛可尼丁(485-71-2)核磁图(¹³CNMR)

分子式:C19H22N2O

分子量: 294.39

InChI:InChI=1/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/s3

InChIKey: KMPWYEUPVWOPIM-BLBXHXOWNA-N

Smiles:[C@@]1([H])(C[C@]2([H])CCN1C[C@@H]2C=C)[C@H](O)C1=CC=NC2C=CC=CC1=2 |&1:0,3,9,12,r|

Mass

MS-NW-7035          
cinchonidine
C19H22N2O           (Mass of molecular ion:    294)

   Source Temperature: 200 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      27.0       3.7
      28.0       2.8
      29.0       2.5
      39.0       5.7
      41.0      10.9
      42.0      10.9
      43.0       1.3
      44.0       1.3
      50.0       1.1
      51.0       2.9
      52.0       1.6
      53.0       5.9
      54.0       3.6
      55.0       6.2
      56.0       2.4
      63.0       1.3
      65.0       2.1
      66.0       1.2
      67.0       3.8
      68.0       2.3
      69.0       1.5
      74.0       1.0
      75.0       2.9
      76.0       1.5
      77.0       8.3
      78.0       1.6
      79.0       6.0
      80.0       3.1
      81.0       9.6
      82.0       3.8
      91.0       1.7
      93.0       1.5
      94.0       2.6
      95.0       3.3
     101.0       4.2
     102.0       3.2
     103.0       4.4
     105.0       1.0
     106.0       1.0
     107.0       1.0
     108.0       1.8
     115.0       2.3
     127.0       1.2
     128.0       5.3
     129.0       4.3
     130.0      15.2
     131.0       1.9
     134.0       1.0
     136.0     100.0
     137.0      10.8
     138.0       1.3
     142.0       2.4
     143.0       2.9
     154.0       2.2
     156.0       1.9
     158.0       3.6
     159.0       6.0
     160.0       1.0
     166.0       1.5
     167.0       2.5
     168.0       2.0
     169.0       1.3
     170.0       1.3
     183.0       1.1
     184.0       1.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₉ H₂₂ N₂ O	saturated in CDCl₃
cinchonidine

    Assign.     Shift(ppm)

      A             8.701
      B             8.034
      C             7.918
      D             7.591
      E             7.556
      F             7.278
      G             5.668
      J             5.64
      K             5.57
      L             4.92
      M             4.87
      N             3.510
      P             3.04
      Q             3.005
      R             2.60
      S             2.54
      T             2.22
      U          1.81 to 1.71
      V          1.49 to 1.41
     
     J(G,T)=7.7HZ
     J(Q,R)=-13.8HZ
     J(Q,T)=10.2HZ
     ASSIGNED BY H-H COSY.

     Hz     ppm     Int.

   3479.74   8.707    958
   3475.22   8.696   1000
   3215.70   8.047    470
   3214.84   8.045    505
   3207.28   8.026    542
   3206.42   8.024    545
   3168.58   7.929    424
   3160.52   7.909    446
   3160.16   7.908    448
   3042.36   7.613    287
   3041.14   7.610    314
   3035.52   7.596    359
   3034.06   7.592    516
   3032.71   7.589    332
   3027.10   7.575    332
   3025.76   7.572    361
   3022.09   7.562    751
   3017.70   7.551    729
   2916.75   7.299    282
   2915.53   7.296    304
   2909.91   7.282    319
   2908.45   7.278    491
   2901.49   7.261    263
   2900.27   7.258    270
   2285.40   5.719    217
   2277.71   5.700    235
   2275.02   5.693    251
   2268.19   5.676    329
   2267.46   5.674    343
   2260.62   5.657    378
   2257.93   5.650    603
   2255.00   5.643    387
   2254.52   5.642    394
   2254.27   5.641    394
   2250.24   5.631    327
   2226.07   5.571    211
   1974.37   4.941    341
   1972.78   4.937    537
   1971.44   4.933    394
   1957.15   4.898    334
   1955.69   4.894    520
   1953.86   4.889    597
   1952.64   4.886    536
   1951.05   4.882    372
   1943.48   4.863    374
   1942.38   4.861    444
   1940.80   4.857    337
   1405.03   3.516    152
   1404.66   3.515    151
   1404.05   3.514    146
   1402.83   3.511    156
   1402.47   3.510    156
   1400.76   3.505    146
   1400.27   3.504    144
   1225.59   3.067    112
   1225.10   3.066    112
   1224.61   3.065    112
   1223.75   3.063    116
   1222.53   3.060    132
   1222.05   3.058    134
   1221.56   3.057    131
   1220.70   3.055    126
   1214.72   3.040    236
   1214.36   3.039    237
   1211.91   3.033    379
   1208.86   3.025    164
   1207.40   3.022    150
   1204.96   3.016    146
   1204.47   3.014    149
   1204.10   3.013    150
   1201.66   3.007    296
   1198.12   2.998    300
   1187.99   2.973    274
   1049.68   2.627    175
   1047.12   2.621    196
   1044.92   2.615    207
   1042.60   2.609    189
   1035.89   2.592    166
   1033.57   2.587    177
   1031.13   2.581    209
   1028.93   2.575    233
   1024.29   2.563    118
   1024.05   2.563    118
   1023.68   2.562    119
   1023.32   2.561    119
   1018.19   2.548    141
   1017.70   2.547    148
   1016.97   2.545    143
   1016.60   2.544    142
   1014.28   2.538    168
   1011.11   2.530    136
   1010.25   2.528    131
    887.94   2.222    174
    723.39   1.811    154
    709.84   1.777    632
    585.69   1.466    241
    575.93   1.442    332
    566.41   1.418    165

in CDCl3