5949-16-6

弱金鸡纳碱硫酸(5949-16-6)核磁图(¹³CNMR)

分子式:C38H46N4O6S

分子量: 686.86

InChI:InChI=1/2C19H22N2O.H2O4S/c2*1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;1-5(2,3)4/h2*2-7,9,13-14,18-19,22H,1,8,10-12H2;(H2,1,2,3,4)/t2*13-,14-,18+,19-;/s3

InChIKey: WBBHOISPYYYBTC-BMPAGWQCNA-N

Smiles:[C@]1([H])(C[C@@]2(CCN1C[C@@H]2C=C)[H])[C@@H](O)C1=CC=NC2C=CC=CC1=2.[C@]1([H])(C[C@]2([H])CCN1C[C@@H]2C=C)[C@@H](O)C1=CC=NC2C=CC=CC1=2.S(=O)(=O)(O)O |&1:0,3,8,12,24,27,33,36,r|

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₉ H₂₂ N₂ O	saturated in DMSO-d₆
cinchonine sulfate

    Assign.     Shift(ppm)

      A             8.904
      B             8.382
      C             8.037
      D             7.729
      E             7.670
      F             7.596
      G             6.6
      J             6.14
      K             6.042
      L             5.18
      M             5.17
      N     *1      3.84
      P             3.43
      Q     *1      3.31
      R     *1      3.08
      S             2.55
      T     *2      2.16
      U             1.85
      V             1.69
      W     *2      1.115
     
     ASSIGNED BY C-H COSY

     Hz     ppm     Int.

   3560.94   8.911    877
   3556.37   8.899    836
   3354.34   8.394    417
   3345.95   8.373    442
   3216.71   8.049    500
   3208.31   8.028    586
   3097.84   7.752    273
   3089.75   7.732    478
   3082.43   7.713    333
   3081.51   7.711    320
   3067.78   7.677    672
   3063.20   7.665    670
   3043.52   7.616    315
   3035.28   7.595    455
   3028.26   7.578    245
   3027.34   7.575    225
   2453.61   6.140    400
   2433.47   6.090    160
   2426.30   6.072    176
   2423.71   6.065    141
   2416.08   6.046    230
   2409.67   6.030    141
   2408.29   6.026    142
   2405.85   6.020    195
   2398.68   6.002    183
   2080.69   5.207    480
   2074.28   5.191    500
   2063.75   5.164   1000
   1554.72   3.891    109
   1546.33   3.870    205
   1545.87   3.869    205
   1537.32   3.847    243
   1536.87   3.846    246
   1535.64   3.843    248
   1535.03   3.841    248
   1534.27   3.840    247
   1525.73   3.818    221
   1517.79   3.798    109
   1378.94   3.451    187
   1377.87   3.448    184
   1377.26   3.447    181
   1374.21   3.439    146
   1369.32   3.427    310
   1368.71   3.425    308
   1363.53   3.412    148
   1359.56   3.402    198
   1359.10   3.401    198
   1358.64   3.400    199
   1358.18   3.399    198
   1351.93   3.383     86
   1350.86   3.381     84
   1350.10   3.379     84
   1332.70   3.335    279
   1322.48   3.310    375
   1322.02   3.308    376
   1313.93   3.288    187
   1313.17   3.286    184
   1310.27   3.279    207
   1244.51   3.115    120
   1244.05   3.113    118
   1239.93   3.103     88
   1235.20   3.091    199
   1223.30   3.061    183
   1219.18   3.051     79
   1214.29   3.039     89
   1213.68   3.037     92
   1031.80   2.582     85
   1031.19   2.581     86
   1023.41   2.561    202
   1022.95   2.560    203
   1014.25   2.538    198
    875.55   2.191    154
    875.09   2.190    153
    870.51   2.179     80
    864.87   2.165    206
    863.80   2.162    208
    863.19   2.160    207
    857.09   2.145     83
    852.81   2.134    162
    739.59   1.851    339
    681.76   1.706    322
    681.30   1.705    324
    672.45   1.683    429
    664.98   1.664    199
    664.37   1.663    197
    459.75   1.151     90
    459.29   1.150     91
    455.02   1.139    107
    453.64   1.136    103
    449.37   1.125    129
    446.01   1.117    193
    442.35   1.107    131
    441.89   1.106    128
    438.39   1.097    110
    437.77   1.096    113
    433.20   1.084    103
    432.43   1.083    102

in DMSO-d6