114-49-8

东莨菪碱氢溴酸盐(114-49-8)核磁图(¹³CNMR)

分子式:C17H21NO4.BrH

分子量: 384.26

InChI:InChI=1/C17H21NO4.BrH/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: WTGQALLALWYDJH-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.Br |&1:0,3,5,9,12,16,r|

Mass

MS-IW-1045          
scopolamine hydrobromide
C17H21NO4 HBr 3H2O  (Mass of molecular ion:    303)

   Source Temperature: 170 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      15.0       1.0
      17.0       2.4
      18.0      13.0
      27.0       1.8
      28.0       5.7
      29.0       2.8
      30.0       2.8
      31.0       1.1
      39.0       4.3
      40.0       1.0
      41.0       9.3
      42.0      29.4
      43.0       3.6
      44.0       4.9
      51.0       2.7
      52.0       1.0
      53.0       2.4
      54.0       1.7
      55.0       5.5
      56.0       4.1
      57.0      12.4
      58.0       3.4
      63.0       2.3
      65.0       4.5
      66.0       1.9
      67.0       7.3
      68.0       8.1
      69.0       4.8
      70.0       6.1
      71.0       1.3
      72.0       1.6
      77.0       9.1
      78.0       4.3
      79.0       8.0
      80.0      27.5
      81.0      19.4
      82.0      26.7
      83.0       3.9
      84.0       3.4
      86.0       1.9
      89.0       7.3
      90.0      10.8
      91.0      12.3
      92.0       2.5
      93.0       8.2
      94.0     100.0
      95.0      11.0
      96.0       9.8
      97.0      19.3
      98.0       4.3
     102.0       1.0
     103.0      16.8
     104.0       4.0
     105.0       1.1
     106.0       3.0
     107.0       4.2
     108.0      44.6
     109.0       9.9
     110.0      12.5
     111.0       3.5
     112.0       2.0
     118.0      13.9
     119.0       1.9
     120.0      15.6
     121.0      10.5
     122.0       5.2
     123.0       1.5
     124.0       2.3
     126.0       2.6
     136.0      39.1
     137.0      24.1
     138.0      73.9
     139.0       7.1
     140.0       1.1
     148.0       1.6
     154.0      51.0
     155.0       7.9
     156.0       1.3
     214.0       1.8
     285.0       3.8
     286.0       1.4
     303.0      36.2
     304.0       7.8
     305.0       1.1

400 MHz in D2O

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

    Assign.     Shift(ppm)

      A             7.456
      B             7.42
      C             7.39
      D             5.072
      E             4.201
      F          3.99 to 3.95
      G             3.82
      J             3.075
      K             2.833
      L             2.474
      M             2.407
      N             2.052
      P             1.843
     
     SOLVENT PEAK REMOVED.
     ASSIGNED BY H-H COSY.

     Hz     ppm     Int.

   2982.54   7.463    220
   2980.83   7.459    171
   2976.56   7.448    110
   2975.22   7.445    253
   2974.61   7.444    229
   2968.26   7.428    136
   2966.80   7.424    125
   2961.30   7.410    155
   2956.30   7.398    260
   2954.59   7.393    306
   2949.71   7.381     98
   2948.00   7.377    181
   2946.78   7.374    149
   2031.98   5.085     65
   2031.74   5.084     65
   2026.86   5.072    116
   2021.97   5.060     63
   1692.50   4.235     50
   1683.84   4.214     52
   1681.76   4.209    116
   1678.59   4.201    117
   1676.39   4.195     56
   1667.97   4.174     77
   1599.61   4.003     78
   1597.41   3.998     49
   1592.77   3.986    167
   1590.58   3.980    253
   1588.99   3.976    233
   1583.62   3.963    164
   1580.57   3.955    103
   1576.90   3.946    169
   1528.69   3.826    135
   1526.61   3.820    262
   1523.07   3.812    186
   1230.59   3.080    175
   1227.29   3.071    170
   1132.45   2.834   1000
    998.90   2.500     50
    997.80   2.497     53
    985.60   2.467     52
    981.69   2.457     60
    980.71   2.454     66
    976.07   2.443     70
    970.83   2.430     58
    958.37   2.399     50
    953.49   2.386     64
    949.22   2.376     45
    828.61   2.074     80
    828.25   2.073     81
    811.16   2.030     66
    810.79   2.029     67
    744.26   1.863     80
    727.17   1.820     68
    726.93   1.819     68

in D2O