ChemicalBook
English   Japanese   Germany   Korea

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

  • 图谱
    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

  • 图谱

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

  • 图谱

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

  • 图谱

KBr disc

  • 图谱

nujol mull

  • 图谱

  • 图谱

×