2870-71-5

溴代甲基阿托品(2870-71-5)核磁图(¹³CNMR)

分子式:C18H26BrNO3

分子量: 384.31

InChI:InChI=1/C18H26NO3.BrH/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;/h3-7,14-17,20H,8-12H2,1-2H3;1H/q+1;/p-1/t14-,15+,16+,17?;

InChIKey: XMLNCADGRIEXPK-KUMOIWDRNA-M

Smiles:[C@@]12([H])CC[C@@]([H])(C[C@@H](OC(=O)C(CO)C3C=CC=CC=3)C1)[N+]2(C)C.[Br-] |&1:0,4,7,r|

Mass

MS-NW-2311          
atropine methyl bromide
C17H23NO3 CH3Br     (Mass of molecular ion:    289)

   Source Temperature: 230 °C
   Sample Temperature: 210 °C
   Direct, 75 eV

      15.0      14.2
      17.0       1.9
      18.0       9.7
      26.0       1.0
      27.0       4.0
      28.0       4.7
      29.0       1.1
      30.0       1.5
      38.0       1.2
      39.0       7.6
      40.0       1.5
      41.0       7.1
      42.0      18.3
      43.0       1.7
      44.0       3.9
      50.0       2.1
      51.0       4.6
      52.0       2.0
      53.0       3.4
      54.0       2.2
      55.0       5.7
      56.0       3.0
      57.0       5.0
      58.0       2.8
      62.0       1.2
      63.0       3.0
      64.0       1.2
      65.0       3.8
      66.0       1.1
      67.0      12.7
      68.0       7.5
      69.0       1.2
      70.0       2.1
      76.0       1.3
      77.0       5.4
      78.0       3.0
      79.0       3.3
      80.0       3.9
      81.0       6.0
      82.0      39.7
      83.0      20.9
      84.0       2.2
      89.0       6.3
      90.0       8.1
      91.0      14.4
      92.0       2.4
      93.0       3.3
      94.0      37.0
      95.0      12.4
      96.0      16.0
      97.0       4.3
      98.0       1.3
     102.0       2.9
     103.0       6.4
     104.0       4.9
     105.0       1.6
     107.0       1.0
     108.0       5.4
     109.0       1.1
     110.0       1.1
     115.0       3.1
     118.0      16.9
     119.0       1.5
     120.0       1.3
     121.0       2.6
     122.0       4.7
     123.0      13.5
     124.0     100.0
     125.0       9.6
     136.0       1.0
     140.0       7.0
     141.0       1.3
     148.0       1.1
     150.0       1.2
     178.0       1.0
     191.0       1.9
     192.0       1.1
     193.0       1.6
     194.0       1.0
     202.0       1.3
     203.0       1.0
     204.0       1.4
     205.0       1.1
     206.0       1.0
     220.0       1.5
     259.0       6.2
     260.0       1.2
     272.0       2.0

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₈ H₂₆ Br N O₃	0.038 g : 0.5 ml DMSO-d₆
atropine methyl bromide

    Assign.     Shift(ppm)

      A             7.34
      B             7.30
      C             5.12
      D             5.000
      E     *1      3.985
      F     *2      3.90
      G     *2      3.83
      J             3.819
      K     *1      3.690
      L     *3      3.150
      M     *3      3.038
      N             2.56
      P     *4      2.24
      Q     *4      2.12
      R     *5      1.855
      S     *4      1.83
      T     *5      1.688
     
     ASSIGNED BY C-H COSY

     Hz     ppm     Int.

   2949.22   7.380     45
   2948.12   7.377     65
   2946.53   7.373     40
   2942.50   7.363    106
   2940.67   7.359    251
   2939.70   7.356    249
   2933.96   7.342    864
   2929.93   7.332     99
   2928.71   7.329    117
   2927.12   7.325    146
   2923.10   7.315    122
   2921.26   7.310    104
   2920.29   7.308     80
   2917.60   7.301     96
   2916.26   7.298     77
   2914.55   7.293    120
   2911.01   7.284     63
   2908.33   7.278     53
   2051.51   5.134    124
   2046.51   5.121    197
   2045.90   5.120    200
   2041.02   5.108    128
   2003.91   5.015     78
   1998.54   5.001    142
   1993.04   4.987     78
   1605.83   4.019     48
   1600.10   4.004     54
   1596.80   3.996     79
   1595.70   3.993     79
   1591.06   3.982     85
   1589.97   3.979     78
   1586.79   3.971     78
   1580.93   3.956     74
   1561.16   3.907     83
   1557.98   3.899     83
   1554.93   3.891     84
   1533.69   3.838    198
   1528.20   3.824    234
   1524.90   3.816    144
   1519.29   3.802    117
   1485.11   3.717     70
   1479.86   3.703    103
   1474.73   3.691    128
   1469.73   3.678     92
   1464.60   3.665     52
   1258.91   3.151    820
   1214.36   3.039   1000
   1036.01   2.593     51
   1018.92   2.550    106
    897.83   2.247     43
    888.31   2.223     44
    854.25   2.138     94
    845.58   2.116     84
    833.50   2.086     40
    752.32   1.883     90
    743.77   1.862     61
    735.11   1.840    125
    721.44   1.806     35
    682.74   1.709     88
    666.02   1.667     83

in DMSO-d6