17902-23-7

替加氟(17902-23-7)Raman光谱

产品名称:替加氟

CAS:17902-23-7

分子式:C8H9FN2O3

分子量: 200.17

InChI:InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)

InChIKey: WFWLQNSHRPWKFK-UHFFFAOYSA-N

Smiles:C1(=O)N(C2CCCO2)C=C(F)C(=O)N1

Mass

MS-NW-6927          
5-fluoro-1-(tetrahydro-2-furyl)-2,4(1H,3H)-pyrimidinedione
C8H9FN2O3           (Mass of molecular ion:    200)

   Source Temperature: 200 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      15.0       1.2
      26.0       1.1
      27.0      10.0
      28.0       6.1
      29.0       5.2
      31.0       4.9
      38.0       1.4
      39.0      10.5
      40.0       2.3
      41.0      22.4
      42.0       5.6
      43.0      50.6
      44.0       5.9
      45.0       1.0
      51.0       1.5
      52.0       1.0
      53.0       1.3
      54.0       1.4
      57.0       1.2
      58.0       5.6
      59.0       1.9
      60.0       2.7
      69.0       2.0
      70.0       4.9
      71.0     100.0
      72.0       5.8
      87.0       6.0
      88.0       1.5
      98.0       1.9
      99.0       1.9
     114.0       1.6
     127.0       2.4
     130.0       4.4
     131.0       1.5
     200.0      11.9
     201.0       1.3

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₉ F N₂ O₃	0.040 g : 0.5 ml DMSO-d₆
5-fluoro-1-(tetrahydro-2-furyl)-2,4(1H,3H)-pyrimidinedione

    Assign.     Shift(ppm)

      A            11.8
      B             7.870
      C             5.912
      D     *1      4.228
      E     *1      3.801
      F             2.228
      G             2.02
      J             1.94
     
     ASSIGNED BY C-H COSY

     Hz     ppm     Int.

   4717.09  11.804    230
   3149.18   7.880    979
   3145.52   7.871     46
   3142.04   7.862   1000
   2368.71   5.927    195
   2367.06   5.923    220
   2365.41   5.919    238
   2363.76   5.915    239
   2362.30   5.911    246
   2360.65   5.907    233
   2358.64   5.902    219
   2356.99   5.898    204
   1699.42   4.253    149
   1693.74   4.239    187
   1692.64   4.236    247
   1691.73   4.234    219
   1686.05   4.219    228
   1684.58   4.216    204
   1678.90   4.201    119
   1529.81   3.828    177
   1522.48   3.810    449
   1514.60   3.790    360
   1507.46   3.772    132
    888.36   2.223    195
    881.76   2.207    192
    813.81   2.037    161
    809.96   2.027    168
    807.40   2.021    175
    803.73   2.012    176
    781.02   1.955    293
    777.91   1.947    194
    776.44   1.943    195
    773.51   1.936    347
    770.95   1.930    239
    768.57   1.924    181
    766.19   1.918    256
    763.99   1.912    166
    763.07   1.910    180

in DMSO-d6

in CDCl3