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返回ChemicalBook首页>CAS数据库列表>6419-36-9更多图谱> 吡啶-3-乙酸盐酸盐(6419-36-9)核磁图(13CNMR)

6419-36-9

吡啶-3-乙酸盐酸盐(6419-36-9)核磁图(13CNMR)

分子式:C7H8ClNO2

分子量: 173.6

InChI:InChI=1S/C7H7NO2.ClH/c9-7(10)4-6-2-1-3-8-5-6;/h1-3,5H,4H2,(H,9,10);1H

InChIKey: XVCCOEWNFXXUEV-UHFFFAOYSA-N

Smiles:C(O)(=O)CC1=CC=CN=C1.[H]Cl

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    Mass

    MS-NW-9271          
    (3-pyridyl)acetic acid hydrochloride
    C7H7NO2 HCl         (Mass of molecular ion:    137)
    

       Source Temperature: 210 °C
       Sample Temperature: 110 °C
       Direct, 75 eV
    

          18.0       1.9
          28.0       1.5
          35.0       2.3
          36.0      33.1
          37.0       1.4
          38.0      11.2
          39.0      14.0
          40.0       1.9
          45.0       1.8
          46.0       1.5
          51.0       1.5
          52.0       1.0
          53.0       1.0
          62.0       1.3
          63.0       4.7
          64.0       3.3
          65.0      36.1
          66.0       7.7
          67.0       1.8
          91.0       8.4
          92.0      95.7
          93.0      19.5
          94.0       1.1
         119.0       7.6
         120.0       1.4
         137.0     100.0
         138.0      10.5
    

400 MHz in DMSO-d6

90 MHz in D2O

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    1H NMR 399.65 MHz
    C7 H7 N O2 0.041 g : 0.5 ml DMSO-d6
    (3-pyridyl)acetic acid hydrochloride
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.937 B 8.892 C 8.577 D 8.095 E 4.013

         Hz     ppm     Int.
    

       3571.94   8.938    278
       3556.56   8.900    185
       3551.22   8.886    188
       3433.69   8.592    115
       3432.19   8.588    173
       3430.70   8.585    118
       3425.78   8.572    130
       3424.07   8.568    188
       3422.58   8.564    125
       3242.01   8.113    167
       3236.25   8.098    174
       3233.89   8.092    165
       3228.13   8.078    150
       1604.34   4.015   1000
    

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    1H NMR 89.56 MHz
    C7 H7 N O2 0.036 g : 0.5 ml D2O
    (3-pyridyl)acetic acid hydrochloride
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.80 B 8.77 C 8.601 D 8.100 F 4.059 THE SOLVENT SIGNAL REMOVED.

         Hz     ppm     Int.
    

        787.63   8.795    681
        782.00   8.732    322
        776.44   8.670    183
        774.81   8.652    234
        773.25   8.634    144
        768.19   8.578    227
        766.56   8.560    300
        765.06   8.543    178
        731.50   8.168    213
        725.50   8.101    199
        723.88   8.083    176
        717.38   8.011    131
        363.63   4.061   1000
    

in D2O

in DMSO-d6

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KBr disc

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nujol mull

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