55-16-3

莨菪碱(55-16-3)核磁图(¹HNMR)

分子式:C17H22ClNO4

分子量: 339.81

InChI:InChI=1/C17H21NO4.ClH/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H/t11-,12-,13-,14+,15-,16+;/s3

InChIKey: KXPXJGYSEPEXMF-MLRWSLNSNA-N

Smiles:[C@]12([H])O[C@@]1([H])[C@@]1([H])N(C)[C@]2([H])C[C@@H](OC(=O)[C@H](CO)C2C=CC=CC=2)C1.Cl |&1:0,3,5,9,12,16,r|

Mass

MS-NW-2339          
scopolamine hydrochloride
C17H21NO4 HCl       (Mass of molecular ion:    303)

   Source Temperature: 210 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      15.0       3.8
      18.0       3.3
      27.0       4.4
      28.0       4.4
      29.0       2.4
      30.0       2.3
      31.0       3.2
      35.0       3.2
      36.0      28.4
      37.0       1.0
      38.0       9.2
      39.0       7.4
      40.0       1.4
      41.0      14.9
      42.0      46.0
      43.0       4.6
      44.0       6.0
      50.0       1.1
      51.0       3.7
      52.0       1.2
      53.0       3.4
      54.0       2.4
      55.0       5.9
      56.0       4.6
      57.0      13.7
      58.0       3.6
      63.0       2.1
      65.0       4.9
      66.0       2.2
      67.0       8.1
      68.0       9.1
      69.0       4.0
      70.0       5.7
      72.0       1.8
      77.0      10.5
      78.0       4.2
      79.0       7.2
      80.0       3.0
      81.0      17.1
      82.0      10.2
      83.0       3.9
      84.0       3.4
      86.0       1.7
      89.0       3.3
      90.0       5.9
      91.0      12.3
      92.0       1.9
      93.0       5.9
      94.0     100.0
      95.0      10.2
      96.0       8.6
      97.0      21.4
      98.0       3.6
     103.0      16.2
     104.0       3.9
     106.0       1.6
     107.0       3.6
     108.0      49.5
     109.0      12.3
     110.0      11.5
     111.0       3.3
     112.0       1.2
     118.0       4.9
     120.0      12.4
     121.0      10.9
     122.0       3.5
     124.0       1.2
     126.0       2.2
     136.0      35.9
     137.0      33.0
     138.0      97.6
     139.0       8.9
     154.0      36.3
     155.0       4.5
     303.0      19.1
     304.0       3.5

400 MHz in D2O

¹H NMR	399.65 MHz
C₁₇ H₂₁ N O₄	0.032 g : 0.5 ml D₂O
scopolamine hydrochloride

    Assign.     Shift(ppm)

      A             7.45
      B             7.41
      C             7.38
      D             5.068
      E             4.200
      F          3.98 to 3.94
      G             3.82
      J             3.081
      K             2.832
      L             2.471
      M             2.405
      N             2.047
      P             1.838
     
     ASSIGNED BY C-H COSY

     Hz     ppm     Int.

   2982.30   7.463    235
   2980.83   7.459    241
   2975.10   7.445    267
   2974.37   7.443    277
   2968.26   7.428    151
   2966.92   7.424    164
   2961.30   7.410    156
   2955.08   7.395    266
   2953.61   7.391    383
   2946.78   7.374    207
   2945.68   7.371    212
   2030.40   5.081     80
   2030.03   5.080     80
   2025.76   5.069    143
   2025.39   5.068    142
   2020.63   5.056     80
   1681.03   4.207    125
   1677.86   4.199    125
   1676.39   4.195     99
   1667.36   4.173     78
   1597.53   3.998     81
   1596.19   3.994     81
   1590.94   3.981    176
   1589.11   3.977    292
   1587.28   3.972    284
   1582.15   3.959    168
   1580.69   3.956    153
   1579.83   3.954    151
   1575.56   3.943    209
   1527.34   3.822    177
   1524.90   3.816    296
   1521.48   3.808    214
   1233.15   3.086    186
   1229.86   3.078    192
   1131.84   2.833   1000
    997.44   2.496     69
    997.07   2.495     69
    979.98   2.453     85
    975.34   2.441     86
    970.21   2.428     76
    952.88   2.385     82
    826.29   2.068    108
    825.68   2.067    106
    809.57   2.026     85
    808.84   2.024     89
    808.35   2.023     87
    742.55   1.859    105
    742.19   1.858    104
    725.71   1.816     89
    725.22   1.815     89
    724.85   1.814     89

in D2O