2978-11-2

對(duì)硝基苯?；? N,N-二異丙基脲(2978-11-2)核磁圖(¹³CNMR)

產(chǎn)品名稱:對(duì)硝基苯?；? N,N-二異丙基脲

CAS:2978-11-2

分子式:C14H21N3O3

分子量: 279.33

InChI:InChI=1S/C14H21N3O3/c1-10(2)15-14(16-11(3)4)20-9-12-5-7-13(8-6-12)17(18)19/h5-8,10-11H,9H2,1-4H3,(H,15,16)

InChIKey: FYDMCLCYYCIDMZ-UHFFFAOYSA-N

Smiles:C(=NC(C)C)(OCC1=CC=C([N+]([O-])=O)C=C1)NC(C)C

Mass

MS-NW-7046          
1,3-diisopropyl-2-(p-nitrobenzyl)isourea
C14H21N3O3          (Mass of molecular ion:    279)

   Source Temperature: 200 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      15.0       1.3
      18.0       3.5
      27.0       4.3
      28.0       2.9
      30.0       9.0
      39.0       3.7
      40.0       1.0
      41.0       7.1
      42.0       5.7
      43.0      20.9
      44.0      26.5
      45.0       1.4
      50.0       1.7
      51.0       3.1
      52.0       1.1
      56.0       1.6
      57.0       2.7
      58.0     100.0
      59.0       3.9
      63.0       3.7
      64.0       1.7
      65.0       1.3
      69.0       6.3
      70.0       4.0
      71.0       1.9
      75.0       1.3
      76.0       2.3
      77.0       4.7
      78.0      10.2
      79.0       1.2
      83.0       1.0
      84.0       1.5
      85.0       4.7
      86.0       3.2
      87.0       1.3
      89.0      11.4
      90.0       9.8
      91.0       2.1
      92.0       1.1
     101.0       2.0
     104.0       2.2
     105.0       2.2
     106.0       8.8
     107.0       3.6
     111.0       1.0
     113.0       1.2
     120.0       2.2
     121.0       1.2
     129.0       1.5
     133.0       1.6
     135.0       1.7
     136.0      18.0
     137.0       3.7
     143.0       5.9
     144.0       4.8
     150.0      10.3
     151.0       3.7
     152.0       1.3
     153.0       1.7
     179.0      22.8
     180.0       3.0
     186.0       1.5
     193.0       2.1
     264.0       2.1
     279.0       3.5
     302.0       1.4

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₄ H₂₁ N₃ O₃	0.044 g : 0.5 ml CDCl₃
1,3-diisopropyl-2-(p-nitrobenzyl)isourea

    Assign.     Shift(ppm)

      A             8.193
      B             7.54
      C             5.217
      D             3.83
      E             3.18
      F     *1      1.16
      G     *1      1.08

     Hz     ppm     Int.

    741.00   8.274     31
    738.81   8.250    150
    736.81   8.228     62
    732.06   8.174     65
    729.94   8.151    195
    727.81   8.127     37
    727.69   8.126     37
    680.88   7.603     34
    678.69   7.579    165
    678.00   7.571    115
    676.69   7.556     57
    675.75   7.546     36
    671.81   7.502     51
    670.38   7.486     96
    669.69   7.478    123
    467.31   5.218    284
    286.13   3.195     42
    279.81   3.125     34
    107.06   1.196    527
    105.00   1.173    248
    100.69   1.125   1000
     98.56   1.101    290
     96.94   1.083    155
     94.50   1.056    512
     88.31   0.987     35
     87.94   0.982     34
     87.31   0.975     33

in CDCl3