21090-30-2

3'-O-乙酰胸苷(21090-30-2)核磁图(¹HNMR)

分子式:C12H16N2O6

分子量: 284.27

InChI:InChI=1S/C12H16N2O6/c1-6-4-14(12(18)13-11(6)17)10-3-8(19-7(2)16)9(5-15)20-10/h4,8-10,15H,3,5H2,1-2H3,(H,13,17,18)/t8-,9+,10+/m0/s1

InChIKey: IRFKBRPHBYCMQU-IVZWLZJFSA-N

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

Mass

MS-NW-6982          
3'-O-acetylthymidine
C12H16N2O6          (Mass of molecular ion:    284)

   Source Temperature: 220 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      15.0       3.9
      18.0       2.9
      26.0       1.1
      27.0       6.4
      28.0       7.4
      29.0       3.6
      31.0       6.4
      39.0       6.9
      40.0       3.3
      41.0       9.3
      42.0       4.0
      43.0      61.4
      44.0       4.2
      45.0       2.1
      52.0       1.4
      53.0       3.4
      54.0       7.2
      55.0      13.1
      56.0       1.8
      57.0       2.2
      61.0       5.5
      67.0       1.8
      68.0       5.6
      69.0      97.2
      70.0       7.8
      71.0       4.1
      73.0       1.9
      80.0       2.9
      81.0       7.8
      82.0       3.6
      83.0       4.5
      84.0       1.4
      91.0       1.0
      94.0       1.1
      97.0       1.8
      98.0       4.9
      99.0     100.0
     100.0       6.1
     109.0       1.3
     110.0       5.4
     115.0       1.2
     122.0       2.5
     126.0      22.0
     127.0       9.2
     138.0       1.0
     150.0       6.9
     153.0       3.6
     159.0      23.5
     160.0       2.0
     181.0       1.8
     182.0       1.9
     193.0       5.6
     253.0       1.2
     284.0       2.7

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₂ H₁₆ N₂ O₆	0.030 g : 0.5 ml DMSO-d₆
3'-O-acetylthymidine

    Assign.     Shift(ppm)

      A            11.3
      B             7.741
      C             6.186
      D             5.224
      E             5.208
      F             3.982
      G             3.633
      J             2.285
      K             2.232
      L             2.068
      M             1.787

     Hz     ppm     Int.

   4534.29  11.346    121
   3094.41   7.743    145
   3093.13   7.740    143
   2479.71   6.205     51
   2473.85   6.191     71
   2471.10   6.184     56
   2465.05   6.169     54
   2091.03   5.233     66
   2088.10   5.225     90
   2085.35   5.218     72
   2082.79   5.212    167
   2077.66   5.199     59
   1596.11   3.994     31
   1592.82   3.986     80
   1590.80   3.981     80
   1587.50   3.973     35
   1456.54   3.645     97
   1453.06   3.636    112
   1451.41   3.632    117
   1447.75   3.623     93
    915.10   2.290     47
    909.24   2.276     37
    906.49   2.269     43
    899.71   2.252     58
    897.52   2.246     48
    893.49   2.236     46
    891.47   2.231     52
    826.81   2.069   1000
    714.90   1.789    493
    713.98   1.787    485

in DMSO-d6