2-脫氧尿苷(951-78-0)Raman光譜

分子式:C9H12N2O5

分子量: 228.2

InChI:InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1

InChIKey: MXHRCPNRJAMMIM-SHYZEUOFSA-N

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

Mass

MS-NW-9063          
2'-deoxyuridine
C9H12N2O5           (Mass of molecular ion:    228)

   Source Temperature: 190 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      15.0       1.6
      17.0       1.0
      18.0       5.9
      19.0       3.1
      26.0       2.1
      27.0       4.1
      28.0      10.5
      29.0       5.1
      31.0       5.1
      39.0       3.0
      40.0       4.7
      41.0      10.0
      42.0      13.2
      43.0      19.4
      44.0       6.8
      45.0      24.1
      47.0       1.5
      53.0       2.9
      54.0       3.6
      55.0       4.0
      56.0       1.4
      57.0       6.8
      67.0       1.1
      68.0       7.4
      69.0      29.5
      70.0       7.4
      71.0      10.7
      73.0      26.5
      74.0       1.0
      81.0       3.8
      82.0       1.5
      85.0       3.1
      87.0       2.7
      95.0       1.3
      96.0       9.9
      97.0       4.1
      98.0       6.1
      99.0      18.6
     100.0       1.1
     108.0       1.4
     112.0      34.6
     113.0      17.6
     114.0       1.1
     116.0       1.1
     117.0     100.0
     118.0       5.8
     136.0       2.5
     139.0       3.7
     140.0       1.5
     168.0       1.0
     192.0       1.3
     198.0       1.2
     210.0       1.8
     228.0       2.1

400 MHz in D2O

¹H NMR	399.65 MHz
C₉ H₁₂ N₂ O₅	0.039 g : 0.5 ml D₂O
2'-deoxyuridine

    Assign.     Shift(ppm)

      A             7.866
      B             6.280
      C             5.885
      D             4.473
      E             4.060
      F     *1      3.846
      G     *1      3.775
      J     *2      2.42
      K     *2      2.38
     
     The solvent peak suppressed.
     J(A,C)=8.1 Hz.
     J(B,J)=6.5 Hz.
     J(B,K)=6.5 Hz.

     Hz     ppm     Int.

   3147.95   7.877    984
   3139.89   7.857   1000
   2516.72   6.298    440
   2510.13   6.281    891
   2503.42   6.265    444
   2358.15   5.901    718
   2350.10   5.881    702
   1794.92   4.492    235
   1790.89   4.482    470
   1788.70   4.476    400
   1787.11   4.472    390
   1784.67   4.466    521
   1780.64   4.456    268
   1627.93   4.074    253
   1624.15   4.064    539
   1623.05   4.062    522
   1619.26   4.052    636
   1615.48   4.043    306
   1547.24   3.872    336
   1543.70   3.863    346
   1534.79   3.841    720
   1531.25   3.832    685
   1515.50   3.793    690
   1510.50   3.780    644
   1503.05   3.761    344
   1499.88   3.753     91
   1497.92   3.749    312
    985.23   2.466    127
    980.96   2.455    150
    978.64   2.449    163
    974.37   2.439    171
    970.95   2.430    418
    966.80   2.420    436
    964.48   2.414    470
    959.47   2.401    579
    952.51   2.384    670
    945.80   2.367    422
    938.35   2.348    233
    931.64   2.332    132

in D2O