155-41-9

甲溴东莨菪碱(155-41-9)质谱(MS)

分子式:C18H24BrNO4

分子量: 398.29

InChI:InChI=1/C18H24NO4.BrH/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;/h3-7,12-17,20H,8-10H2,1-2H3;1H/q+1;/p-1/t12-,13-,14-,15+,16-,17+;/s3

InChIKey: CXYRUNPLKGGUJF-YWZHJWNJNA-M

Smiles:[C@]12([H])O[C@@]1([H])[C@@]1([H])[N+](C)(C)[C@]2([H])C[C@@H](OC(=O)[C@H](CO)C2C=CC=CC=2)C1.[Br-] |&1:0,3,5,10,13,17,r|

Mass

MS-IW-1021          
scopolamine methyl bromide
C17H21NO4 CH3Br     (Mass of molecular ion:    303)

   Source Temperature: 200 °C
   Sample Temperature: 220 °C
   Direct, 75 eV

      15.0      14.3
      17.0       1.5
      18.0       9.2
      27.0       2.3
      28.0       4.4
      29.0       6.4
      30.0       6.7
      39.0       5.5
      40.0       1.4
      41.0      10.3
      42.0      34.7
      43.0       3.8
      44.0       6.0
      45.0       1.3
      50.0       1.3
      51.0       3.5
      52.0       1.8
      53.0       2.9
      54.0       2.1
      55.0       6.1
      56.0       4.6
      57.0      15.3
      58.0       4.7
      62.0       1.1
      63.0       3.6
      64.0       1.4
      65.0       5.5
      66.0       2.5
      67.0       7.9
      68.0       8.6
      69.0       4.8
      70.0       6.8
      71.0       1.5
      72.0       1.8
      77.0       8.9
      78.0       4.8
      79.0       7.3
      80.0       3.8
      81.0      18.8
      82.0      11.0
      83.0       4.0
      84.0       3.9
      86.0       2.3
      89.0      11.8
      90.0      16.4
      91.0      20.7
      92.0       3.8
      93.0       9.4
      94.0     100.0
      95.0      11.4
      96.0      47.5
      97.0      20.5
      98.0       4.6
     102.0       1.9
     103.0      18.3
     104.0       5.0
     105.0       1.5
     106.0       3.2
     107.0       4.6
     108.0      46.6
     109.0      10.3
     110.0      13.1
     111.0       3.6
     112.0       2.6
     118.0      23.8
     119.0       3.1
     120.0      14.6
     121.0       9.5
     122.0       4.2
     124.0       1.7
     126.0       2.9
     136.0      38.7
     137.0      24.8
     138.0      66.4
     139.0       6.4
     148.0       2.3
     154.0      47.2
     155.0       8.7
     156.0       1.6
     214.0       1.1
     273.0       6.3
     274.0       1.3
     285.0       5.7
     286.0       1.7
     303.0      23.3
     304.0       4.7

400 MHz in D2O

¹H NMR	399.65 MHz
C₁₇ H₂₁ N O₄	0.035 g : 0.5 ml D₂O
scopolamine methyl bromide

    Assign.     Shift(ppm)

      A             7.451
      B             7.42
      C             7.381
      D             5.127
      E             4.201
      F             4.098
      G          3.98 to 3.96
      K             3.872
      L     *1      3.320
      M             3.210
      N     *1      3.061
      P             2.751
      Q             2.688
      R             2.095
      S             1.852

     Hz     ppm     Int.

   2989.26   7.480     61
   2987.43   7.476    102
   2982.91   7.464     70
   2980.71   7.459    255
   2979.00   7.455    183
   2974.98   7.444    138
   2973.51   7.441    331
   2972.66   7.439    231
   2971.07   7.435     73
   2968.87   7.429     85
   2967.04   7.425    168
   2965.45   7.421    157
   2960.08   7.407    180
   2956.54   7.398     65
   2953.98   7.392    296
   2952.15   7.387    335
   2949.83   7.382     77
   2947.27   7.375    106
   2945.56   7.371    198
   2944.21   7.367    142
   2054.93   5.142     75
   2048.95   5.127    139
   2042.85   5.112     70
   1692.02   4.234     65
   1683.72   4.213     61
   1681.27   4.207    154
   1678.22   4.200    156
   1675.90   4.194     57
   1667.48   4.173    103
   1640.75   4.106     99
   1639.16   4.102    120
   1636.60   4.096    116
   1635.01   4.092     96
   1599.49   4.003     98
   1595.95   3.994    124
   1594.36   3.990    152
   1592.77   3.986    249
   1590.45   3.980    396
   1588.87   3.976    265
   1583.37   3.962    205
   1576.66   3.946     82
   1549.44   3.877    201
   1545.90   3.869    199
   1327.15   3.321   1000
   1284.79   3.215    205
   1281.25   3.206    193
   1223.63   3.062    713
   1114.50   2.789     44
   1110.23   2.779     48
   1108.28   2.774     48
   1104.00   2.763     46
   1096.92   2.745     55
   1092.65   2.735     57
   1090.58   2.729     60
   1088.26   2.724     55
   1086.43   2.719     58
   1083.98   2.713     53
   1082.28   2.709     51
   1078.00   2.698     46
   1070.56   2.679     51
   1066.28   2.669     52
   1064.45   2.664     51
   1060.30   2.654     43
    845.34   2.116     76
    827.76   2.072     66
    748.29   1.873     76
    730.59   1.829     67

in D2O