195-19-7

苯并- 3 ,4 -菲(195-19-7)質(zhì)譜(MS)

產(chǎn)品名稱:苯并- 3 ,4 -菲

CAS:195-19-7

分子式:C18H12

分子量: 228.29

InChI:InChI=1S/C18H12/c1-3-7-16-13(5-1)9-11-15-12-10-14-6-2-4-8-17(14)18(15)16/h1-12H

InChIKey: TUAHORSUHVUKBD-UHFFFAOYSA-N

Smiles:C1=C2C(C3C(C=C2)=CC=CC=3)=C2C=CC=CC2=C1

Mass

MS-NW-1267          
benzo(c)phenanthrene
C18H12              (Mass of molecular ion:    228)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      18.0       2.6
      44.0       1.1
      87.0       1.1
      88.0       1.1
      99.0       1.0
     100.0       3.1
     101.0       4.1
     112.0       4.7
     112.5       2.8
     113.0      14.2
     113.5       4.2
     114.0       4.1
     200.0       1.7
     224.0       4.9
     225.0       4.3
     226.0      26.9
     227.0      28.4
     228.0     100.0
     229.0      18.8
     230.0       1.7

400 MHz in CDCl3

90 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₈ H₁₂	16.3 mg : 0.5 ml CDCl₃
benzo(c)phenanthrene

    Assign.     Shift(ppm)

      A             9.130
      B             8.006
      C             7.883
      D             7.813
      E             7.669
      F             7.612
     
     J(C,D)=8.5HZ.

     Hz     ppm     Int.

   3653.08   9.141    318
   3648.56   9.130     44
   3648.07   9.129     42
   3644.65   9.120    333
   3205.20   8.021    318
   3203.61   8.017    349
   3199.95   8.007     57
   3199.58   8.006     53
   3197.27   8.001    377
   3195.80   7.997    404
   3155.88   7.897    388
   3151.86   7.887     42
   3151.49   7.886     42
   3151.00   7.885     42
   3147.46   7.876    696
   3125.85   7.822   1000
   3121.95   7.812     68
   3120.73   7.809     52
   3117.31   7.801    603
   3113.16   7.790     42
   3074.83   7.694    151
   3073.24   7.690    178
   3067.99   7.677    268
   3066.41   7.673    405
   3064.82   7.669    219
   3061.52   7.661     49
   3059.45   7.656    286
   3057.86   7.652    293
   3054.32   7.643     42
   3049.68   7.631    315
   3048.46   7.628    382
   3045.78   7.622     62
   3044.92   7.619     54
   3042.85   7.614    223
   3041.75   7.612    436
   3040.65   7.609    388
   3034.91   7.594    198
   3033.81   7.592    205

¹H NMR	89.56 MHz
C₁₈ H₁₂	0.025 g : 0.5 ml CDCl₃
benzo(c)phenanthrene

    Assign.     Shift(ppm)

      A             9.127
      B             8.005
      C             7.883
      D             7.808
      E             7.67
      F             7.61
     
     THE SHIFT VALUES WERE OBTAINED AT 400MHZ.
     J(A,E)=8.42HZ. J(B,F)=7.9HZ. J(B,E)=1.5HZ.
     J(C,D)=8.5HZ. J(A,F)=1.1HZ.

     Hz     ppm     Int.

    821.00   9.168    124
    818.94   9.145     92
    818.38   9.138     91
    816.31   9.115     53
    815.56   9.107     72
    814.88   9.099     48
    813.06   9.079     96
    811.88   9.066    152
    720.00   8.040    129
    718.13   8.019    104
    715.63   7.991     95
    714.38   7.977    125
    713.25   7.964    144
    710.44   7.933    286
    707.19   7.897     51
    701.38   7.832    622
    699.25   7.808   1000
    695.00   7.761     47
    692.63   7.734     89
    690.69   7.713    125
    688.00   7.683    264
    685.63   7.656    405
    681.88   7.614    513
    678.19   7.573    288
    676.38   7.553    218
    671.44   7.498     52

in CDCl3