3992-42-5

2'-脱氧胞苷盐酸盐(3992-42-5)核磁图(¹³CNMR)

分子式:C9H14ClN3O4

分子量: 263.68

InChI:InChI=1/C9H13N3O4.ClH/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8;/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15);1H/t5-,6+,8+;/s3

InChIKey: LTKCXZGFJFAPLY-AZXCMKNYNA-N

Smiles:OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O.[H]Cl |&1:2,4,14,r|

Mass

MS-IW-1353          
2'-deoxycytidine hydrochloride
C9H13N3O4 HCl       (Mass of molecular ion:    227)

   Source Temperature: 170 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      15.0       2.5
      17.0       3.4
      18.0      15.2
      19.0       1.7
      26.0       1.9
      27.0       6.1
      28.0      11.7
      29.0       7.6
      31.0       4.6
      35.0       1.4
      36.0      10.1
      37.0       1.0
      38.0       4.6
      39.0       8.4
      40.0       9.9
      41.0      19.1
      42.0      16.1
      43.0      12.2
      44.0       9.2
      45.0       5.3
      47.0       1.6
      51.0       1.9
      52.0       3.1
      53.0       5.7
      54.0       1.9
      55.0       5.5
      56.0       3.0
      57.0       5.9
      66.0       3.1
      67.0      11.3
      68.0      13.3
      69.0      21.6
      70.0       6.1
      71.0       3.9
      73.0       6.9
      81.0      13.1
      82.0       3.7
      83.0      14.4
      84.0       1.8
      85.0       1.5
      94.0       1.4
      95.0       6.9
      96.0       1.5
      97.0       9.1
      98.0      11.4
      99.0       4.8
     110.0       2.1
     111.0     100.0
     112.0      22.3
     113.0       1.7
     115.0       1.1
     116.0       1.1
     117.0       7.6
     125.0       3.0
     135.0       1.1
     136.0       1.9
     138.0       3.8
     148.0       2.0
     149.0       1.4
     153.0       4.4
     162.0       2.9
     191.0       1.5

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₉ H₁₃ N₃ O₄	0.048 g : 0.5 ml DMSO-d₆
2'-deoxycytidine hydrochloride

    Assign.     Shift(ppm)

      A     *1      9.92
      B     *1      8.78
      C             8.268
      D             6.216
      E             6.062
      F             4.245
      G             3.855
      J     *2      3.615
      K     *2      3.572
      L     *3      2.233
      M     *3      2.145

     Hz     ppm     Int.

   3964.36   9.920    530
   3510.74   8.785    496
   3308.59   8.279    850
   3300.54   8.259    898
   2488.53   6.227    983
   2480.71   6.208   1000
   2429.44   6.079    377
   2423.10   6.064    818
   2416.99   6.048    380
   1703.61   4.263    207
   1699.71   4.253    376
   1697.75   4.249    340
   1696.04   4.244    323
   1694.09   4.239    401
   1690.19   4.230    223
   1546.39   3.870    214
   1542.72   3.861    603
   1539.31   3.852    609
   1535.64   3.843    233
   1455.32   3.642    216
   1451.66   3.633    219
   1443.12   3.611    598
   1439.70   3.603    529
   1433.11   3.586    544
   1429.44   3.577    538
   1420.90   3.556    232
   1417.24   3.547    205
    902.10   2.258    160
    900.15   2.253    172
    896.00   2.242    184
    892.82   2.235    290
    888.67   2.224    295
    886.72   2.219    273
    882.57   2.209    236
    868.16   2.173    241
    862.06   2.158    423
    855.71   2.142    295
    848.63   2.124    232

in D2O

in DMSO-d6