6979-97-1

3',5'-邸-O-乙酰胸苷(6979-97-1)質(zhì)譜(MS)

分子式:C14H18N2O7

分子量: 326.3

InChI:InChI=1S/C14H18N2O7/c1-7-5-16(14(20)15-13(7)19)12-4-10(22-9(3)18)11(23-12)6-21-8(2)17/h5,10-12H,4,6H2,1-3H3,(H,15,19,20)/t10-,11+,12+/m0/s1

InChIKey: RGVBNBFNSBMXID-QJPTWQEYSA-N

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

Mass

MS-IW-0088          
3',5'-di-O-acetylthymidine
C14H18N2O7          (Mass of molecular ion:    326)

   Source Temperature: 230 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      18.0       2.6
      27.0       1.1
      28.0       1.9
      39.0       1.2
      41.0       1.6
      42.0       1.2
      43.0      42.4
      44.0       1.4
      53.0       1.2
      54.0       1.9
      55.0       3.2
      68.0       1.5
      69.0       1.7
      71.0       1.0
      73.0       1.6
      80.0       1.3
      81.0     100.0
      82.0       6.9
      83.0       1.6
      97.0       1.0
      98.0       3.0
      99.0       1.5
     110.0       1.8
     126.0       4.1
     127.0       2.9
     140.0       1.9
     141.0       2.1
     150.0       1.5
     153.0       1.2
     193.0       1.3
     201.0       8.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₄ H₁₈ N₂ O₇	0.040 g : 0.5 ml CDCl₃
3',5'-di-O-acetylthymidine

    Assign.     Shift(ppm)

      A             9.71
      B             7.29
      C             6.348
      D             5.230
      E     *1      4.379
      F     *1      4.351
      G             4.258
      J     *2      2.478
      K     *2      2.180
      L     *3      2.137
      M     *3      2.125
      N             1.945

     Hz     ppm     Int.

   2916.41   7.298    243
   2915.65   7.296    170
   2914.43   7.293    153
   2544.10   6.366     58
   2538.45   6.352     66
   2535.55   6.345     68
   2529.91   6.331     60
   2095.79   5.245     36
   2093.66   5.239     61
   2091.52   5.234     43
   2089.39   5.229     43
   2087.10   5.223     63
   2084.96   5.217     36
   1750.18   4.380     99
   1746.06   4.369    118
   1743.32   4.363    101
   1739.96   4.354    115
   1705.47   4.268     43
   1702.27   4.260     75
   1699.68   4.253     69
   1695.56   4.243     32
   1002.35   2.509     32
   1000.37   2.504     32
    996.70   2.494     34
    994.72   2.489     34
    988.01   2.473     42
    986.18   2.468     41
    982.36   2.459     40
    980.38   2.454     39
    886.08   2.218     35
    879.36   2.201     43
    877.53   2.196     39
    871.12   2.180     51
    865.17   2.165     39
    863.34   2.161     40
    854.34   2.138    972
    849.46   2.126   1000
    778.05   1.947    530
    776.98   1.945    495

in CDCl3