637-21-8

鹽酸后馬托品(637-21-8)紅外圖譜(IR2)

分子式:C16H22ClNO3

分子量: 311.8

InChI:InChI=1/C16H21NO3.ClH/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11;/h2-6,12-15,18H,7-10H2,1H3;1H/t12-,13+,14+,15?;

InChIKey: FRMDDIJBLQNNTC-RDYJJYPNNA-N

Smiles:[C@@H]1(OC(=O)C(O)C2C=CC=CC=2)C[C@@]2([H])N(C)[C@]([H])(CC2)C1.Cl |&1:0,13,17,r|

Mass

MS-IW-1022          
homatropine hydrochloride
C16H21NO3 HCl       (Mass of molecular ion:    275)

   Source Temperature: 190 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      30.0       1.1
      36.0       9.0
      38.0       3.2
      39.0       1.6
      41.0       3.1
      42.0       8.1
      44.0       2.2
      51.0       2.3
      53.0       1.0
      55.0       3.1
      56.0       1.6
      57.0       2.2
      65.0       1.2
      67.0      10.9
      68.0       3.0
      70.0       1.8
      77.0       9.0
      78.0       1.6
      79.0       7.0
      80.0       1.8
      81.0       2.8
      82.0      25.9
      83.0      18.0
      84.0       1.9
      90.0       1.1
      91.0       2.5
      93.0       2.2
      94.0      15.8
      95.0       8.5
      96.0      12.4
      97.0       3.1
     105.0       5.9
     106.0       4.1
     107.0       6.6
     108.0       1.7
     118.0       1.1
     122.0       1.7
     123.0       4.3
     124.0     100.0
     125.0      11.9
     140.0       5.9
     142.0      12.1
     143.0       1.1
     275.0      21.4
     276.0       4.1

400 MHz in D2O

¹H NMR	399.65 MHz
C₁₆ H₂₁ N O₃	saturated in D₂O
homatropine hydrochloride

    Assign.     Shift(ppm)

      A             7.49
      B             5.380
      C             5.080
      D     *1      3.83
      E     *1      3.651
      F             2.679
      G     *2      2.363
      J     *2      2.271
      K     *3   2.15 to 2.18
      L             1.86
      M     *3      1.122
     
     SOLVENT PEAK REMOVED

     Hz     ppm     Int.

   2992.92   7.489    732
   2150.15   5.381    381
   2030.52   5.081     97
   1529.79   3.828     57
   1463.01   3.661     54
   1459.35   3.652     49
   1455.57   3.643     55
   1070.68   2.680   1000
    953.98   2.388     39
    953.61   2.387     39
    941.41   2.356     36
    937.38   2.346     54
    916.50   2.294     39
    900.02   2.253     47
    866.21   2.168     65
    864.14   2.163     45
    850.34   2.128     65
    849.85   2.127     65
    843.63   2.111     48
    842.29   2.108     53
    841.92   2.107     54
    841.43   2.106     52
    838.50   2.099     63
    838.01   2.097     63
    837.65   2.096     63
    837.28   2.096     63
    836.79   2.094     63
    832.64   2.084    101
    827.03   2.070     63
    826.42   2.068     62
    752.69   1.884     61
    751.22   1.880     73
    750.61   1.879     74
    750.00   1.877     70
    748.54   1.873     59
    747.56   1.871     56
    735.96   1.842     58
    734.62   1.839     69
    734.13   1.837     69
    445.07   1.114     53

in D2O