7603-37-4

雙環(huán)[4.3.0]九硝基三聯(lián)苯-3,6(1)-二烯(7603-37-4)質(zhì)譜(MS)

產(chǎn)品名稱:雙環(huán)[4.3.0]九硝基三聯(lián)苯-3,6(1)-二烯

CAS:7603-37-4

分子式:C9H12

分子量: 120.19

InChI:InChI=1S/C9H12/c1-2-5-9-7-3-6-8(9)4-1/h1-2H,3-7H2

InChIKey: PJEOOBRBALZZSL-UHFFFAOYSA-N

Smiles:C1C2=C(CC=CC2)CC1

Mass

MS-NW-5827          
bicyclo(4.3.0)nona-3,6(1)-diene
C9H12               (Mass of molecular ion:    120)

   Source Temperature: 270 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      18.0       1.0
      27.0       6.1
      38.0       1.9
      39.0      14.8
      40.0       2.3
      41.0       9.2
      50.0       3.6
      51.0       8.7
      52.0       3.2
      53.0       3.8
      55.0       1.3
      57.0       1.6
      57.5       4.6
      58.0       6.0
      58.5       1.2
      59.0       1.7
      62.0       2.5
      63.0       6.4
      64.0       1.5
      65.0       9.9
      66.0       4.8
      67.0       1.6
      74.0       1.5
      75.0       1.1
      77.0      12.1
      78.0      13.9
      79.0      20.0
      80.0       3.7
      89.0       3.8
      90.0       1.4
      91.0     100.0
      92.0      67.4
      93.0       6.7
     102.0       1.4
     103.0       5.0
     104.0       1.8
     105.0      19.6
     106.0       2.1
     115.0      15.3
     116.0       4.9
     117.0      47.1
     118.0      34.3
     119.0      14.5
     120.0      68.7
     121.0       7.4
     134.0       1.3

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₉ H₁₂	0.05 ml : 0.5 ml CDCl₃
bicyclo(4.3.0)nona-3,6(1)-diene

    Assign.     Shift(ppm)

      A             5.736
      B             2.633
      C             2.254
      D             1.838

     Hz     ppm     Int.

   2296.02   5.746     70
   2293.58   5.739    409
   2292.48   5.737    854
   2291.26   5.734    411
   2288.94   5.728     58
   1052.25   2.633   1000
   1044.68   2.614     37
    908.57   2.274    327
    901.25   2.256    554
    893.80   2.237    384
    747.92   1.872     99
    742.55   1.859     76
    740.36   1.853    209
    738.53   1.848     83
    734.86   1.839    109
    732.91   1.834    352
    728.64   1.824     49
    727.54   1.821     74
    725.34   1.815    182
    723.88   1.812     71
    718.38   1.798     74
    717.90   1.797     73

in CDCl3