607-32-9

5-硝基异喹啉(607-32-9)质谱(MS)

产品名称:5-硝基异喹啉

CAS:607-32-9

分子式:C9H6N2O2

分子量: 174.16

InChI:InChI=1S/C9H6N2O2/c12-11(13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H

InChIKey: PYGMPFQCCWBTJQ-UHFFFAOYSA-N

Smiles:C1C2=C(C([N+]([O-])=O)=CC=C2)C=CN=1

Mass

MS-NW-6732          
5-nitroisoquinoline
C9H6N2O2            (Mass of molecular ion:    174)

   Source Temperature: 160 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      16.0       1.4
      17.0       1.4
      18.0       2.3
      26.0       5.4
      27.0       4.3
      28.0       6.4
      29.0       1.2
      30.0      28.6
      36.0       1.5
      37.0      12.6
      38.0      15.6
      39.0      16.3
      40.0       2.6
      41.0       1.2
      46.0       6.1
      48.0       1.2
      49.0       8.4
      49.5       1.1
      50.0      40.0
      51.0      55.0
      52.0       8.1
      53.0       1.5
      60.0       2.5
      61.0      16.1
      62.0      29.0
      63.0      40.8
      64.0       7.2
      65.0       3.1
      72.0       1.0
      73.0       8.2
      74.0      66.0
      75.0      99.0
      76.0      19.2
      77.0      26.4
      78.0       4.5
      81.0       5.7
      84.0       1.0
      85.0       3.3
      86.0       6.2
      87.0       7.6
      88.0       7.9
      89.0      61.2
      90.0      10.3
      91.0      36.1
      92.0       4.5
      97.0       2.9
      98.0      14.6
      99.0      10.1
     100.0      14.2
     101.0      69.7
     102.0      14.3
     103.0      11.8
     104.0       2.2
     114.0       2.4
     115.0       3.3
     116.0     100.0
     117.0      14.6
     118.0       6.9
     119.0       7.6
     126.0       1.1
     127.0       7.7
     128.0      38.5
     129.0       6.6
     130.0       2.8
     144.0       8.5
     145.0       2.9
     146.0       1.5
     147.0       7.7
     158.0       1.2
     173.0       1.5
     174.0      36.6
     175.0       4.4

parameter in CDCl3

90 MHz in CDCl3

¹H NMR	300 MHz
C₉ H₆ N₂ O₂	10 % in CDCl₃
5-nitroisoquinoline

    Parameter     ppm  Hz

      D(A)         9.39
     
      D(B)         8.75
      D(C)         8.46
      D(D)         8.59
      D(E)         7.72
      D(F)         8.36
       J(B,C)          5.8
       J(B,D)          0.0
       J(B,E)          0.0
       J(B,F)          0.0
       J(C,D)          0.0
       J(C,E)          0.0
       J(C,F)          0.8
       J(D,E)          8.5
       J(D,F)          1.8
       J(E,F)          8.5
     
     ARMAREGO,W.L.F. & BATTERHAM,T.J. J.CHEM.SOC. B 1966 750

     Hz     ppm     Int.

   2817.01   9.390   1000
   2627.99   8.760    469
   2622.21   8.741    535
   2582.23   8.607    247
   2580.44   8.601    259
   2573.74   8.579    263
   2571.95   8.573    277
   2541.18   8.471    313
   2540.44   8.468    324
   2535.39   8.451    274
   2534.64   8.449    285
   2513.62   8.379    157
   2512.85   8.376    161
   2511.83   8.373    162
   2511.07   8.370    145
   2505.11   8.350    172
   2504.35   8.348    179
   2503.32   8.344    175
   2502.58   8.342    157
   2324.33   7.748    271
   2315.85   7.719    500
   2307.36   7.691    232

¹H NMR	89.56 MHz
C₉ H₆ N₂ O₂	0.044 g : 0.5 ml CDCl₃
5-nitroisoquinoline

    Assign.     Shift(ppm)

      A             9.40
      B             8.759
      C             8.56
      D             8.51
      E             8.314
      F             7.747

     Hz     ppm     Int.

    841.31   9.394    249
    788.44   8.804    193
    782.31   8.736    304
    772.13   8.622    410
    770.81   8.607    462
    764.38   8.535    692
    763.19   8.522   1000
    757.06   8.454    284
    750.19   8.377    241
    749.00   8.364    322
    748.06   8.353    193
    741.81   8.283    313
    740.88   8.273    424
    739.88   8.262    250
    700.50   7.822    563
    692.75   7.736    610
    684.69   7.646    340

in CDCl3