50-89-5

beta-胸苷(50-89-5)Raman光谱

分子式:C10H14N2O5

分子量: 242.23

InChI:InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1

InChIKey: IQFYYKKMVGJFEH-XLPZGREQSA-N

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

Mass

MS-NW-8319          
thymidine
C10H14N2O5          (Mass of molecular ion:    242)

   Source Temperature: 200 °C
   Sample Temperature: 180 °C
   Direct, 75 eV

      15.0       3.2
      17.0       1.1
      18.0       5.6
      19.0       7.4
      26.0       2.4
      27.0      12.8
      28.0      19.3
      29.0      11.4
      30.0       1.5
      31.0      11.0
      38.0       1.5
      39.0      11.8
      40.0       8.1
      41.0      14.1
      42.0       9.1
      43.0      41.8
      44.0      11.1
      45.0      51.8
      46.0       1.2
      47.0       2.6
      52.0       2.3
      53.0       5.5
      54.0      13.7
      55.0      36.0
      56.0       5.2
      57.0      10.3
      58.0       1.3
      67.0       2.5
      68.0       5.2
      69.0      16.6
      70.0       6.4
      71.0      22.4
      72.0       1.5
      73.0      50.3
      74.0       1.9
      75.0       1.6
      80.0       5.2
      81.0       7.4
      82.0       6.4
      83.0      10.7
      84.0       3.2
      85.0       3.3
      86.0       1.0
      87.0       1.8
      94.0       1.2
      96.0       2.2
      97.0       6.6
      98.0      12.2
      99.0      31.4
     100.0       1.9
     109.0       2.2
     110.0      14.4
     111.0       1.1
     116.0       2.3
     117.0     100.0
     118.0       5.8
     122.0       2.3
     126.0      40.6
     127.0      28.1
     128.0       2.1
     150.0       3.2
     153.0       4.6
     154.0       2.3
     206.0       1.3
     242.0       4.2

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₀ H₁₄ N₂ O₅	0.035 g : 0.5 ml DMSO-d₆
thymidine

    Assign.     Shift(ppm)

      A            11.3
      B             7.711
      C             6.181
      D             5.25
      E             5.04
      F             4.257
      G             3.769
      J     *1      3.60
      K     *1      3.55
      L             2.08
      M             1.781
     
     ASSIGNED BY H-H COSY

     Hz     ppm     Int.

   4514.16  11.296    180
   3082.43   7.713    291
   3081.36   7.711    286
   2476.96   6.198    107
   2470.70   6.183    171
   2463.23   6.164    108
   2099.00   5.253    256
   2094.88   5.242    262
   2020.26   5.056     91
   2015.08   5.043    198
   2009.89   5.030     91
   1705.32   4.268     32
   1701.97   4.259     74
   1697.85   4.249     93
   1693.27   4.237     70
   1689.45   4.228     31
   1511.84   3.783     59
   1508.18   3.774    159
   1505.13   3.767    159
   1501.46   3.757     65
   1447.75   3.623     34
   1446.69   3.620     37
   1442.57   3.610     39
   1439.97   3.604     87
   1435.85   3.593    101
   1434.94   3.591    107
   1430.51   3.580    124
   1425.48   3.567    114
   1421.05   3.556     79
   1418.30   3.549     40
   1413.42   3.537     39
    841.98   2.107    104
    836.18   2.093    105
    834.20   2.088    162
    830.08   2.078    128
    828.86   2.074    136
    827.64   2.071    129
    823.97   2.062    103
    820.47   2.053     36
    712.43   1.783   1000
    711.36   1.780    947

in D2O

in DMSO-d6