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50-91-9

5-氟-2'-脱氧脲核苷(50-91-9)核磁图(1HNMR)

分子式:C9H11FN2O5

分子量: 246.19

InChI:InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1

InChIKey: ODKNJVUHOIMIIZ-RRKCRQDMSA-N

Smiles:OC[C@H]1O[C@@H](N2C=C(F)C(=O)NC2=O)C[C@@H]1O

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    Mass

    MS-IW-4949          
    2'-deoxy-5-fluorouridine
    C9H11FN2O5          (Mass of molecular ion:    246)
    

       Source Temperature: 180 °C
       Sample Temperature: 220 °C
       Direct, 75 eV
    

          15.0       1.4
          17.0       1.6
          18.0       8.5
          19.0       3.0
          26.0       1.1
          27.0       7.1
          28.0      33.7
          29.0       7.9
          30.0       1.2
          31.0      11.2
          32.0       2.1
          33.0       1.0
          38.0       1.7
          39.0       7.4
          40.0       2.6
          41.0       8.6
          42.0       7.7
          43.0      17.5
          44.0      17.0
          45.0      25.0
          46.0       1.0
          47.0       3.2
          51.0       1.7
          52.0       1.1
          53.0       4.6
          54.0       2.1
          55.0       6.4
          56.0       1.8
          57.0      12.2
          58.0       7.1
          59.0       8.3
          60.0      30.5
          61.0       1.8
          68.0       4.8
          69.0      10.6
          70.0       7.3
          71.0      12.7
          72.0       2.2
          73.0      29.2
          74.0       2.2
          81.0      13.6
          82.0       2.6
          84.0       1.3
          85.0       6.8
          86.0       2.9
          87.0      51.9
          88.0       7.0
          97.0      10.8
          98.0      12.1
          99.0      16.7
         100.0       2.0
         112.0       1.6
         113.0       1.1
         114.0       8.4
         115.0       1.4
         116.0       2.0
         117.0      80.1
         118.0       4.7
         126.0       1.2
         130.0     100.0
         131.0      13.1
         132.0       1.1
         154.0       2.0
         157.0       3.4
         158.0       1.3
    

400 MHz in D2O

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    1H NMR 399.65 MHz
    C9 H11 F N2 O5 0.045 g : 0.5 ml D2O
    2'-deoxy-5-fluorouridine
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.066 B 6.276 C 4.468 D 4.053 E *1 3.855 F *1 3.789 G *2 2.428 J *2 2.340 ASSIGNED BY C-H COSY

         Hz     ppm     Int.
    

       3227.05   8.075   1000
       3223.88   8.067     74
       3220.46   8.059    993
       2512.08   6.286    212
       2510.74   6.283    214
       2505.49   6.270    420
       2504.03   6.266    403
       2498.90   6.253    221
       2497.44   6.250    203
       1792.72   4.486    182
       1788.94   4.477    358
       1786.13   4.470    266
       1785.16   4.467    259
       1782.35   4.460    367
       1778.44   4.450    191
       1625.61   4.068    201
       1621.95   4.059    417
       1621.09   4.057    368
       1617.31   4.047    448
       1613.65   4.038    215
       1550.78   3.881    280
       1547.36   3.872    269
       1538.33   3.850    616
       1534.79   3.841    534
       1520.87   3.806    582
       1516.11   3.794    543
       1508.42   3.775    290
       1503.66   3.763    260
        985.11   2.465    143
        981.08   2.455    152
        978.76   2.450    162
        974.61   2.439    164
        970.95   2.430    301
        966.92   2.420    306
        964.48   2.414    285
        960.45   2.404    272
        946.53   2.369    265
        939.94   2.352    467
        933.11   2.335    308
        925.66   2.317    239
        918.95   2.300    131
    

in D2O

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KBr disc

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nujol mull

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