486-73-7

异喹啉羧酸(486-73-7)核磁图(¹³CNMR)

产品名称:异喹啉羧酸

CAS:486-73-7

分子式:C10H7NO2

分子量: 173.17

InChI:InChI=1S/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13)

InChIKey: XAAKCCMYRKZRAK-UHFFFAOYSA-N

Smiles:C1(C(O)=O)C2=C(C=CC=C2)C=CN=1

Mass

MS-IW-0696          
1-isoquinolinecarboxylic acid
C10H7NO2            (Mass of molecular ion:    173)

   Source Temperature: 170 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      18.0       3.8
      28.0       1.2
      39.0       1.8
      44.0       6.4
      50.0       5.9
      51.0      11.2
      52.0       2.1
      58.5       2.6
      62.0       1.7
      63.0       3.1
      64.0       5.0
      64.5       2.9
      74.0       4.3
      75.0      11.1
      76.0       8.1
      77.0       8.8
      78.0       2.9
      89.0       1.8
      99.0       1.3
     100.0       2.7
     101.0      19.3
     102.0      26.4
     103.0       6.9
     127.0       3.8
     128.0      30.0
     129.0     100.0
     130.0      10.3
     173.0      49.3
     174.0       7.4

in DMSO-d6

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₀ H₇ N O₂	0.036 g : 0.5 ml DMSO-d₆
1-isoquinolinecarboxylic acid

    Assign.     Shift(ppm)

      A            13.
      B             8.640
      C             8.627
      D             8.117
      E             8.093
      F     *1      7.888
      G     *1      7.819

     Hz     ppm     Int.

   3458.50   8.654    398
   3457.52   8.652    400
   3451.17   8.636   1000
   3450.20   8.634    536
   3449.22   8.631    488
   3445.80   8.623    935
   3440.43   8.609     39
   3248.78   8.130    386
   3240.48   8.109    496
   3237.55   8.101    585
   3236.82   8.100    575
   3231.69   8.087    533
   3161.62   7.911    227
   3160.40   7.908    246
   3154.54   7.894    376
   3153.32   7.891    477
   3152.10   7.888    246
   3146.48   7.874    338
   3145.26   7.871    308
   3132.57   7.839    319
   3131.10   7.835    326
   3128.42   7.828     43
   3125.73   7.822    236
   3124.02   7.817    434
   3122.80   7.814    325
   3117.19   7.800    213
   3115.72   7.797    197

in DMSO-d6