62-31-7

鹽酸多巴胺(62-31-7)Raman光譜

產品名稱:鹽酸多巴胺

CAS:62-31-7

分子式:C8H12ClNO2

分子量: 189.64

InChI:InChI=1S/C8H11NO2.ClH/c9-4-3-6-1-2-7(10)8(11)5-6;/h1-2,5,10-11H,3-4,9H2;1H

InChIKey: CTENFNNZBMHDDG-UHFFFAOYSA-N

Smiles:NCCC1C=CC(O)=C(O)C=1.[H]Cl

Mass

MS-IW-3765          
4-(2-aminoethyl)pyrocatechol hydrochloride
C8H11NO2 HCl        (Mass of molecular ion:    153)

   Source Temperature: 130 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      27.0       2.2
      28.0       3.9
      30.0      86.1
      31.0       1.8
      35.0       3.5
      36.0      26.0
      37.0       1.2
      38.0       9.1
      39.0       5.2
      40.0       1.3
      41.0       1.6
      42.0       1.4
      43.0       1.3
      50.0       2.4
      51.0      13.2
      52.0       2.6
      53.0       3.5
      55.0       2.3
      62.0       1.0
      63.0       2.1
      65.0       2.2
      66.0       1.8
      67.0       1.7
      76.0       1.0
      77.0      16.4
      78.0       7.3
      79.0       1.6
      89.0       1.0
      94.0       1.2
      95.0       1.0
     105.0       3.5
     106.0       3.4
     107.0       2.9
     123.0      38.2
     124.0     100.0
     125.0       7.7
     136.0       1.4
     153.0      21.7
     154.0       2.0

90 MHz in D2O

400 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₈ H₁₁ N O₂	0.036 g : 0.5 ml D₂O
4-(2-aminoethyl)pyrocatechol hydrochloride

    Assign.     Shift(ppm)

      A             6.92
      B             6.87
      C             6.787
      E             3.250
      F             2.91
     
     THE SOLVENT SIGNAL REMOVED.

     Hz     ppm     Int.

    626.25   6.993    338
    618.06   6.902   1000
    616.56   6.885    548
    614.75   6.865    802
    610.75   6.820    674
    608.69   6.797    370
    602.94   6.733    204
    600.63   6.707    162
    300.94   3.361    219
    299.13   3.340    245
    294.31   3.287    338
    292.06   3.262    722
    290.63   3.246    150
    290.25   3.241    147
    286.31   3.197    583
    267.13   2.983    356
    266.06   2.971    493
    259.81   2.901    567
    252.94   2.825    188
    252.81   2.823    188
    251.06   2.804    179

¹H NMR	399.65 MHz
C₈ H₁₁ N O₂	0.038 g : 0.5 ml DMSO-d₆
4-(2-aminoethyl)pyrocatechol hydrochloride

    Assign.     Shift(ppm)

      A     *1      8.97
      B     *1      8.90
      C             8.15
      D             6.711
      E             6.662
      F             6.489
      G             2.917
      J             2.736

     Hz     ppm     Int.

   3586.88   8.976    519
   3578.34   8.954     33
   3563.54   8.917     31
   3556.06   8.898    532
   3256.07   8.148    480
   2686.46   6.723    824
   2683.11   6.714     43
   2682.19   6.712     42
   2678.38   6.702   1000
   2663.73   6.666    738
   2661.59   6.660    783
   2598.42   6.502    417
   2596.28   6.497    398
   2590.33   6.482    352
   2588.20   6.477    343
   1173.86   2.938    174
   1166.99   2.921    303
   1159.21   2.901    250
   1100.46   2.754    439
   1094.51   2.739    302
   1091.61   2.732    464
   1084.44   2.714    289

in D2O

in DMSO-d6