235-06-3

1,2,4-三偶氮[4,3]喹啉(235-06-3)核磁图(¹HNMR)

产品名称:1,2,4-三偶氮[4,3]喹啉

CAS:235-06-3

分子式:C10H7N3

分子量: 169.18

InChI:InChI=1S/C10H7N3/c1-2-4-9-8(3-1)5-6-10-12-11-7-13(9)10/h1-7H

InChIKey: PIRYKGLQLCKQPG-UHFFFAOYSA-N

Smiles:N12C=NN=C1C=CC1=C2C=CC=C1

Mass

MS-NW-8791          
S-triazolo(4,3-a)quinoline
C10H7N3             (Mass of molecular ion:    169)

   Source Temperature: 190 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      36.0       1.4
      38.0       1.2
      39.0       2.0
      50.0       1.4
      51.0       2.0
      57.5       1.6
      62.0       2.5
      63.0       3.5
      64.0       1.8
      70.5       1.4
      71.0       1.9
      75.0       1.6
      84.5       3.3
      87.0       1.4
      88.0       5.3
      89.0       3.0
      90.0       1.4
     113.0       1.2
     114.0       8.0
     115.0      38.1
     116.0       3.9
     128.0       1.4
     140.0       1.2
     141.0       1.6
     142.0      28.4
     143.0       3.0
     169.0     100.0
     170.0      12.4

parameter in CDCl3

parameter in DMSO-d6

400 MHz in DMSO-d6

¹H NMR	300 MHz
C₁₀ H₇ N₃	5 wt% in CDCl₃
S-triazolo(4,3-a)quinoline

    Parameter     ppm  Hz

      D(A)         9.282
      D(B)         7.652
      D(C)         7.561
      D(D)         7.818
      D(E)         7.542
      D(F)         7.692
      D(G)         7.991
       J(A,B)          0.6
       J(A,C)          0.0
       J(A,D)          0.0
       J(A,E)          0.0
       J(A,F)          0.0
       J(A,G)          0.0
       J(B,C)          9.6
       J(B,D)          0.3
       J(B,E)          0.0
       J(B,F)          0.3
       J(B,G)          0.0
       J(C,D)         -0.3
       J(C,E)          0.0
       J(C,F)          0.0
       J(C,G)          0.56
       J(D,E)          7.93
       J(D,F)          1.44
       J(D,G)          0.51
       J(E,F)          7.40
       J(E,G)          1.06
       J(F,G)          8.36
     
     HEFFERNAN,M.L. & IRVINE,G.M. AUST.J.CHEM. 29, 815 (1976)

     Hz     ppm     Int.

   2784.83   9.283    999
   2784.38   9.281   1000
   2402.15   8.007    282
   2401.68   8.006    300
   2401.16   8.004    284
   2393.85   7.979    336
   2393.34   7.978    357
   2392.85   7.976    341
   2350.23   7.834    249
   2348.87   7.830    261
   2342.38   7.808    301
   2340.98   7.803    322
   2316.29   7.721    171
   2314.82   7.716    168
   2308.86   7.696    265
   2307.53   7.692    285
   2306.62   7.689    181
   2300.84   7.669    446
   2299.14   7.664    203
   2291.63   7.639    651
   2272.29   7.574    704
   2270.28   7.568    311
   2269.20   7.564    287
   2262.53   7.542    657
   2255.04   7.517    168
   2253.94   7.513    162

¹H NMR	300 MHz
C₁₀ H₇ N₃	5 wt% in DMSO-d₆
S-triazolo(4,3-a)quinoline

    Parameter     ppm  Hz

      D(A)         9.985
      D(B)         7.729
      D(C)         7.809
      D(D)         8.013
      D(E)         7.611
      D(F)         7.788
      D(G)         8.444
       J(A,B)          0.56
       J(A,C)          0.0
       J(A,D)          0.0
       J(A,E)          0.0
       J(A,F)          0.0
       J(A,G)          0.0
       J(B,C)          9.7
       J(B,D)          0.3
       J(B,E)          0.0
       J(B,F)          0.3
       J(B,G)          0.0
       J(C,D)         -0.3
       J(C,E)          0.0
       J(C,F)          0.0
       J(C,G)          0.60
       J(D,E)          7.88
       J(D,F)          1.44
       J(D,G)          0.41
       J(E,F)          7.37
       J(E,G)          1.08
       J(F,G)          8.31
     
     HEFFERNAN,M.L. & IRVINE,G.M. AUST.J.CHEM. 29, 815 (1976)

     Hz     ppm     Int.

   2995.52   9.985   1000
   2537.41   8.458    321
   2529.14   8.430    350
   2408.63   8.029    274
   2407.30   8.024    281
   2400.80   8.003    312
   2399.44   7.998    321
   2348.51   7.828    308
   2345.12   7.817    169
   2343.67   7.812    167
   2338.73   7.796    723
   2336.58   7.789    333
   2329.47   7.765    199
   2328.02   7.760    189
   2322.63   7.742    667
   2312.92   7.710    305
   2291.04   7.637    232
   2290.00   7.633    234
   2283.25   7.611    334
   2282.57   7.609    326
   2275.85   7.586    158
   2274.81   7.583    155

¹H NMR	399.65 MHz
C₁₀ H₇ N₃	0.039 g : 0.5 ml DMSO-d₆
S-triazolo(4,3-a)quinoline

    Assign.     Shift(ppm)

      A            10.052
      B             8.463
      C             8.024
      D             7.838
      E             7.804
      F             7.767
      G             7.626

     Hz     ppm     Int.

   4017.64  10.053    997
   4016.88  10.051   1000
   3386.84   8.475    394
   3378.45   8.454    417
   3211.82   8.037    332
   3210.60   8.034    341
   3203.89   8.017    365
   3202.67   8.014    365
   3138.73   7.854    391
   3129.27   7.831    754
   3126.37   7.823    233
   3120.42   7.808    307
   3119.20   7.805    412
   3112.18   7.788    266
   3110.66   7.784    270
   3108.06   7.777    640
   3107.45   7.776    643
   3103.03   7.765     30
   3097.84   7.752    358
   3055.57   7.646    293
   3054.50   7.643    309
   3047.64   7.626    414
   3043.82   7.617     40
   3040.47   7.608    225
   3039.40   7.606    221

in DMSO-d6