52663-81-7

DOBUTAMINE HYDROCHLORIDE(52663-81-7)紅外圖譜(IR1)

分子式:C18H24ClNO3

分子量: 337.84106

InChI:InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;/h4-9,12-13,19-22H,2-3,10-11H2,1H3;1H

InChIKey: BQKADKWNRWCIJL-UHFFFAOYSA-N

Smiles:C1(=CC=C(C=C1O)CCNC(C)CCC1C=CC(O)=CC=1)O.Cl

Mass

MS-IW-3430          
(+-)-p-(2-(3-(p-hydroxyphenyl)-1-methylpropylamino)ethyl)pyrocatechol hydrochloride
C18H23NO3 HCl       (Mass of molecular ion:    301)

   Source Temperature: 150 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      18.0       2.2
      27.0       1.3
      28.0       2.6
      29.0       1.1
      30.0       9.3
      35.0       1.8
      36.0      15.0
      38.0       5.2
      39.0       2.7
      41.0       2.2
      42.0       1.9
      43.0       1.0
      44.0       5.5
      51.0       3.3
      52.0       1.2
      53.0       1.8
      55.0       2.8
      56.0       9.0
      57.0       8.0
      58.0     100.0
      59.0       5.8
      65.0       3.1
      70.0       5.6
      71.0       1.1
      77.0       9.8
      78.0       3.6
      79.0       2.4
      89.0       1.3
      91.0       8.2
      94.0       1.1
     105.0       1.7
     106.0       2.9
     107.0      65.8
     108.0       6.0
     119.0       3.5
     120.0       2.9
     121.0       1.4
     123.0       6.8
     124.0       2.1
     133.0       3.7
     136.0       2.7
     137.0      18.4
     138.0       1.8
     147.0       1.2
     148.0       2.3
     149.0       1.1
     152.0       1.2
     162.0       1.3
     176.0       3.1
     177.0       1.9
     178.0      81.2
     179.0      11.3
     180.0      14.0
     181.0       1.6
     299.0       1.0
     300.0       1.1
     301.0       7.7
     302.0       1.7

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₈ H₂₃ N O₃	0.040 g : 0.5 ml DMSO-d₆
(+-)-p-(2-(3-(p-hydroxyphenyl)-1-methylpropylamino)ethyl)pyrocatechol hydrochloride

    Assign.     Shift(ppm)

      A     *1      9.28
      B             8.99
      C     *1      9.93
      D     *1      8.87
      E             7.018
      F             6.713
      G             6.698
      J             6.665
      K             6.498
      L             3.12
      M             3.01
      N             2.80
      P     *2      2.60
      Q     *2      2.46
      R     *3      2.04
      S     *3      1.71
      T             1.281
     
     ASSIGNED BY H-H COSY.

     Hz     ppm     Int.

   3706.97   9.276    468
   3613.59   9.042     48
   3608.55   9.030     75
   3602.60   9.015     92
   3597.56   9.002     87
   3586.12   8.974     93
   3580.93   8.961    105
   3568.57   8.930    344
   3556.06   8.898     42
   3546.60   8.875    284
   2812.35   7.038     76
   2809.60   7.031    703
   2801.06   7.009    828
   2798.31   7.002    125
   2689.82   6.731    106
   2687.07   6.724    999
   2684.94   6.719    330
   2681.27   6.710    721
   2678.53   6.703    958
   2675.63   6.695    156
   2673.34   6.690    780
   2668.76   6.678     47
   2664.95   6.669    550
   2662.81   6.663    597
   2601.93   6.511    308
   2599.79   6.506    298
   2593.84   6.491    258
   2591.71   6.485    257
   1250.15   3.129     84
   1246.34   3.119     97
   1241.76   3.108     86
   1241.15   3.106     87
   1237.18   3.096     65
   1231.08   3.081     33
   1217.65   3.047     57
   1217.04   3.046     57
   1209.87   3.028    152
   1203.46   3.012    207
   1197.05   2.996    183
   1189.73   2.977     83
   1134.34   2.839     43
   1128.08   2.823    139
   1123.96   2.813    185
   1121.22   2.806    217
   1115.11   2.791    218
   1107.33   2.771    108
   1101.99   2.758     49
   1054.23   2.638     49
   1049.19   2.626     63
   1044.01   2.613     71
   1039.73   2.602    111
   1035.31   2.591     96
   1030.12   2.578     97
   1025.09   2.565     86
    997.01   2.495     92
    990.30   2.478    102
    986.94   2.470    106
    982.97   2.460     83
    980.38   2.454    107
    976.56   2.444     75
    972.90   2.435     70
    966.49   2.419     60
    831.60   2.081     34
    827.64   2.071     43
    825.35   2.066     48
    821.38   2.056     75
    821.08   2.055     75
    818.02   2.047     85
    814.67   2.039     82
    811.61   2.031     86
    808.11   2.023     87
    804.44   2.013     55
    801.85   2.007     48
    799.41   2.001     33
    798.03   1.997     38
    701.45   1.756     38
    696.56   1.743     46
    691.83   1.732     80
    686.95   1.719     93
    682.83   1.709     78
    682.53   1.708     78
    678.41   1.698     87
    673.68   1.686     67
    668.95   1.674     41
    663.76   1.661     31
    515.44   1.290   1000
    508.88   1.274    993

in DMSO-d6

KBr disc

nujol mull

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DOBUTAMINE HYDROCHLORIDE(52663-81-7)紅外圖譜(IR1)