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485-71-2

辛可尼丁(485-71-2)核磁图(13CNMR)

产品名称:辛可尼丁

CAS:485-71-2

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|

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    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

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

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KBr disc

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nujol mull

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