仲丁威(3766-81-2)質(zhì)譜(MS)

產(chǎn)品名稱:仲丁威

CAS:3766-81-2

分子式:C12H17NO2

分子量: 207.27

InChI:InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)

InChIKey: DIRFUJHNVNOBMY-UHFFFAOYSA-N

Smiles:C1(OC(=O)NC)=CC=CC=C1C(C)CC

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-3498          
O-sec-butylphenyl methylcarbamate
C12H17NO2           (Mass of molecular ion:    207)

   Source Temperature: 210 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      15.0       1.0
      27.0       1.2
      28.0       1.1
      29.0       1.0
      39.0       2.1
      41.0       1.2
      51.0       1.5
      55.0       1.6
      57.0       1.1
      58.0       3.1
      65.0       2.1
      77.0       7.0
      78.0       1.2
      79.0       1.0
      91.0       7.4
      92.0       1.0
      93.0       2.0
     103.0       6.7
     107.0       7.2
     115.0       1.4
     120.0       1.1
     121.0     100.0
     122.0       9.0
     135.0       2.4
     150.0      31.0
     151.0       3.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₂ H₁₇ N O₂	0.05 ml : 0.5 ml CDCl₃
o-sec-butylphenyl methylcarbamate

    Assign.     Shift(ppm)

      A             7.22
      B             7.04
      C             7.15
      D             5.36
      E             2.860
      F             2.748
      G          1.62 to 1.52
      J             1.183
      K             0.813
     
     J(F,D)=5.2Hz

     Hz     ppm     Int.

   2892.46   7.238    155
   2888.79   7.229    176
   2882.93   7.214    238
   2879.27   7.205     57
   2866.33   7.173    125
   2862.55   7.163    440
   2859.01   7.154    377
   2856.69   7.148    369
   2853.15   7.140    381
   2849.49   7.130     79
   2821.90   7.061     71
   2818.12   7.052    234
   2814.58   7.043    193
   2812.13   7.037    151
   2808.72   7.028    161
   2805.18   7.020     32
   2143.07   5.363    103
   2139.16   5.353    108
   1154.66   2.890     95
   1147.58   2.872    201
   1140.50   2.854    253
   1133.54   2.837    125
   1126.59   2.819     34
   1100.59   2.754   1000
   1095.70   2.742    983
    653.44   1.636     46
    646.00   1.617     83
    643.43   1.610     44
    640.01   1.602    151
    636.84   1.594     82
    632.57   1.583    218
    629.39   1.575    164
    625.00   1.564    169
    622.19   1.557    215
    615.11   1.540    163
    608.40   1.523     80
    601.56   1.506     41
    476.44   1.193    932
    469.48   1.175    896
    332.28   0.832    566
    324.83   0.813    947
    317.38   0.795    461

in CDCl3