56-49-5

3-甲基膽蒽(56-49-5)質(zhì)譜(MS)

產(chǎn)品名稱:3-甲基膽蒽

CAS:56-49-5

分子式:C21H16

分子量: 268.35

InChI:InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3

InChIKey: PPQNQXQZIWHJRB-UHFFFAOYSA-N

Smiles:C1C2C3C(C=C4C=2C=CC2=CC=CC=C42)=CC=C(C)C=3C1

¹HNMR

IR1

IR2

Mass

MS-NW-2406          
3-methyl-1,2-dihydrobenz(j)aceanthrylene
C21H16              (Mass of molecular ion:    268)

   Source Temperature: 240 °C
   Sample Temperature: 180 °C
   Direct, 75 eV

      17.0       1.2
      18.0       6.5
      28.0       1.7
      87.0       1.1
     105.5       1.0
     106.5       1.9
     112.0       1.6
     113.0       3.9
     117.5       1.0
     118.0       1.2
     118.5       3.4
     119.0       1.8
     119.5       4.3
     120.0       1.8
     124.0       1.1
     125.0       5.1
     125.5       1.9
     126.0      12.3
     126.5       7.1
     127.0       1.2
     130.5       2.4
     131.0       1.9
     131.5       6.9
     132.0       3.4
     132.5       6.3
     133.0       7.6
     133.5       2.2
     134.0       7.6
     134.5       1.8
     224.0       1.1
     226.0       1.5
     237.0       1.8
     239.0       3.5
     250.0       4.4
     251.0       2.2
     252.0      23.9
     253.0      22.0
     254.0       4.6
     261.0       1.6
     262.0       1.1
     263.0       7.1
     264.0       2.8
     265.0      17.4
     266.0      32.9
     267.0      27.5
     268.0     100.0
     269.0      22.4
     270.0       2.6
     282.0       4.2
     283.0       1.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₂₁ H₁₆	14.9 mg : 0.5 ml CDCl₃
3-methyl-1,2-dihydrobenz(j)aceanthrylene

    Assign.     Shift(ppm)

      A             8.886
      B             8.785
      C             7.807
      D             7.74
      E             7.72
      F             7.624
      G             7.56
      J             7.559
      K             7.330
      L     *1      3.655
      M     *1      3.376
      N             2.418
     
     J(C,G)=7.7HZ. J(C,F)=1.6HZ.
     CONFIRMED BY LAOCN PROGRAM.

     Hz     ppm     Int.

   3551.76   8.888    254
   3551.39   8.887    254
   3515.38   8.797    142
   3514.89   8.795    141
   3507.20   8.776    149
   3506.71   8.775    150
   3125.00   7.820    139
   3123.41   7.816    141
   3117.31   7.801    165
   3115.72   7.797    173
   3097.17   7.750    168
   3087.65   7.726    290
   3084.11   7.718     35
   3083.74   7.717     34
   3078.49   7.703    258
   3077.88   7.702    256
   3075.44   7.696     32
   3074.95   7.695     33
   3056.27   7.648     79
   3054.81   7.644     92
   3049.19   7.630    143
   3047.85   7.627    169
   3046.63   7.624    100
   3041.14   7.610    145
   3039.55   7.606    135
   3028.56   7.579    172
   3027.22   7.575    190
   3024.90   7.569    272
   3021.48   7.561    156
   3020.87   7.559    200
   3020.14   7.557    174
   3019.65   7.556    186
   3015.87   7.547    212
   3013.79   7.542    126
   3012.57   7.539    111
   2933.35   7.340    254
   2924.93   7.319    232
   1467.53   3.673    139
   1467.29   3.672    139
   1461.55   3.658    165
   1458.86   3.651    120
   1458.37   3.650    121
   1455.57   3.643    180
   1355.35   3.392    154
   1354.49   3.390    139
   1352.54   3.385    110
   1352.05   3.384    114
   1351.68   3.383    114
   1350.59   3.380    129
   1349.37   3.377    147
   1348.63   3.375    152
   1345.46   3.367     99
   1343.75   3.363    122
   1343.14   3.361    122
    966.55   2.419   1000

KBr disc