鹽酸黃酮哌酯(3717-88-2)紅外圖譜(IR1)

分子式:C24H26ClNO4

分子量: 427.92

InChI:InChI=1S/C24H25NO4.ClH/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25;/h2,4-5,8-12H,3,6-7,13-16H2,1H3;1H

InChIKey: XOEVKNFZUQEERE-UHFFFAOYSA-N

Smiles:C12OC(=C(C)C(=O)C=1C=CC=C2C(=O)OCCN1CCCCC1)C1C=CC=CC=1.Cl

Mass

MS-IW-3766          
flavoxate hydrochloride
C24H25NO4 HCl       (Mass of molecular ion:    391)

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

      36.0       3.5
      38.0       1.2
      41.0       2.9
      42.0       2.8
      44.0       2.0
      55.0       4.2
      56.0       1.2
      63.0       1.3
      69.0       1.9
      70.0       1.3
      77.0       1.0
      91.0       1.6
      96.0       5.1
      98.0     100.0
      99.0       7.3
     109.0       1.1
     110.0       1.6
     111.0      21.0
     112.0       2.1
     115.0       3.4
     119.0       2.1
     147.0       7.0
     234.0       1.5
     235.0       9.6
     236.0       4.4
     263.0       1.7
     279.0       3.9
     280.0       1.7

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₂₄ H₂₅ N O₄	saturated in CDCl₃
flavoxate hydrochloride

    Assign.     Shift(ppm)

      A            12.56
      B             8.507
      C             8.345
      D             7.770
      E             7.63
      F             7.59
      G             7.489
      J             4.957
      K             3.481
      L             3.304
      M             2.417
      N             2.221
      P             2.16
      Q             1.806
      R             1.688
      S             1.214
     
     ASSIGNED BY H-H AND C-H COSY.

     Hz     ppm     Int.

   3404.88   8.520    104
   3403.05   8.516    117
   3397.01   8.500    120
   3395.17   8.496    121
   3339.86   8.357    114
   3338.03   8.353    117
   3332.35   8.339    130
   3330.52   8.334    118
   3111.27   7.785    108
   3109.43   7.781    125
   3107.42   7.776     42
   3104.67   7.769     69
   3103.57   7.766     95
   3102.84   7.764    163
   3101.56   7.761    152
   3059.61   7.656     44
   3057.23   7.650     52
   3051.55   7.636    110
   3050.82   7.634    165
   3049.36   7.631     64
   3048.26   7.628     44
   3045.14   7.620     65
   3043.49   7.616    144
   3042.95   7.615    152
   3041.11   7.610    133
   3039.46   7.606     66
   3037.27   7.600     32
   3034.70   7.594     56
   3033.97   7.592     54
   3000.82   7.509    110
   2993.12   7.490    161
   2985.43   7.471    109
   1986.07   4.970     84
   1982.78   4.962     70
   1981.13   4.958     91
   1979.48   4.954     70
   1976.18   4.945     88
   1397.56   3.497     42
   1385.84   3.468     45
   1322.46   3.310     62
   1321.18   3.306     61
   1320.26   3.304     61
   1319.90   3.303     61
   1319.35   3.302     61
   1317.88   3.298     62
    972.06   2.433     31
    971.70   2.432     31
    971.33   2.431     31
    970.97   2.430     31
    970.60   2.429     31
    970.23   2.428     30
    962.17   2.408     32
    961.07   2.405     33
    960.71   2.404     33
    887.81   2.222   1000
    868.76   2.174     31
    868.39   2.173     31
    867.48   2.171     30
    854.47   2.139     32
    680.83   1.704     42
    666.73   1.669     35
    666.36   1.668     36

in CDCl3