13089-48-0

苯甲酰胞苷(13089-48-0)红外图谱(IR)

分子式:C16H17N3O6

分子量: 347.32

InChI:InChI=1S/C16H17N3O6/c20-8-10-12(21)13(22)15(25-10)19-7-6-11(18-16(19)24)17-14(23)9-4-2-1-3-5-9/h1-7,10,12-13,15,20-22H,8H2,(H,17,18,23,24)/t10-,12-,13-,15-/m1/s1

InChIKey: BNXBRFDWSPXODM-BPGGGUHBSA-N

Smiles:OC[C@H]1O[C@@H](N2C=CC(NC(=O)C3=CC=CC=C3)=NC2=O)[C@H](O)[C@@H]1O

Mass

MS-KW-0204          
N(4)-benzoylcytidine
C16H17N3O6          (Mass of molecular ion:    347)

   Source Temperature: 180 °C
   Sample Temperature: 190 °C
   Direct, 75 eV

      15.0       1.6
      17.0       2.7
      18.0      13.7
      19.0       1.8
      26.0       2.5
      27.0       5.1
      28.0      13.1
      29.0       6.7
      30.0       2.0
      31.0       4.1
      38.0       1.8
      39.0       4.8
      40.0       3.0
      41.0       4.7
      42.0       5.6
      43.0       6.9
      44.0       5.6
      45.0       2.9
      50.0       4.5
      51.0      10.2
      52.0       3.3
      53.0       1.4
      54.0       1.7
      55.0       5.0
      56.0       2.3
      57.0       9.3
      58.0       1.4
      60.0       2.5
      61.0       2.0
      66.0       1.4
      67.0       2.8
      68.0       4.6
      69.0       6.5
      70.0       1.8
      71.0       3.5
      72.0       1.2
      73.0       6.8
      74.0       2.3
      75.0       1.5
      76.0       4.4
      77.0      41.9
      78.0       6.4
      79.0       2.0
      83.0       1.4
      84.0       1.8
      85.0       2.4
      86.0       1.5
      94.0       3.3
      95.0       4.8
      96.0       3.4
      97.0       2.3
     103.0       6.6
     104.0       1.9
     105.0     100.0
     106.0       7.8
     111.0       6.0
     112.0      32.2
     113.0       3.1
     114.0       1.0
     115.0       1.1
     118.0       3.3
     121.0       1.2
     122.0       9.7
     123.0       2.4
     138.0       7.5
     140.0      15.1
     141.0       1.3
     151.0       7.9
     152.0       1.0
     154.0       1.4
     170.0       2.4
     171.0       1.0
     178.0       1.4
     186.0       7.8
     187.0       3.4
     214.0       6.4
     215.0      11.2
     216.0      10.7
     217.0       1.5
     244.0       5.7
     245.0       1.0
     255.0       4.0
     274.0       1.1

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₆ H₁₇ N₃ O₆	0.033 g : 0.5 ml DMSO-d₆
N(4)-benzoylcytidine

    Assign.     Shift(ppm)

      A            11.2
      B             8.525
      C             8.025
      D             7.636
      E             7.530
      F             7.36
      G             5.847
      J             5.55
      K             5.22
      L             5.09
      M             4.05
      N             4.02
      P             3.96
      Q     *1      3.79
      R     *1      3.65
     
     ASSIGNED BY H-H COSY.

     Hz     ppm     Int.

   4494.90  11.248    317
   3403.42   8.517    263
   3211.28   8.036    903
   3203.77   8.017    928
   3060.35   7.658    211
   3053.02   7.640    491
   3045.69   7.621    355
   3016.57   7.549    681
   3008.88   7.529   1000
   3001.37   7.510    454
   2940.92   7.359    199
   2338.12   5.851    697
   2335.56   5.845    697
   2220.16   5.556    443
   2216.13   5.546    457
   2086.63   5.222    478
   2038.46   5.101    458
   2032.96   5.087    468
   1626.34   4.070    188
   1622.12   4.059    397
   1616.26   4.045    515
   1615.89   4.044    516
   1610.40   4.030    462
   1604.90   4.016    375
   1599.59   4.003    202
   1583.29   3.962    467
   1580.91   3.956    390
   1577.80   3.948    337
   1523.40   3.812    182
   1523.03   3.811    185
   1522.66   3.810    188
   1521.38   3.807    195
   1518.27   3.799    179
   1513.50   3.788    244
   1513.14   3.787    241
   1510.94   3.781    261
   1510.39   3.780    260
   1509.29   3.777    259
   1466.61   3.670    218
   1466.06   3.669    218
   1462.58   3.660    280
   1459.10   3.651    234
   1454.89   3.641    186
   1454.53   3.640    187
   1451.04   3.631    198
   1450.31   3.629    196

in DMSO-d6