2004-06-0

6-氯嘌呤核糖核苷(2004-06-0)紅外圖譜(IR1)

CAS:2004-06-0

分子式:C10H11ClN4O4

分子量: 286.67

InChI:InChI=1S/C10H11ClN4O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2/t4-,6-,7-,10?/m1/s1

InChIKey: XHRJGHCQQPETRH-VTHZCTBJSA-N

Smiles:N1C2C(=NC=NC=2Cl)N(C2O[C@H](CO)[C@@H](O)[C@H]2O)C=1

Mass

MS2014-05025CW      
6-chloropurine riboside
C10H11ClN4O4        (Mass of molecular ion:    286)

   Source Temperature: 255 °C
   Sample Temperature:  65 °C
   Direct, 70 eV

      15.0       1.5
      17.0       1.6
      18.0       7.1
      19.0       1.8
      27.0       4.2
      28.0      25.9
      29.0       5.0
      31.0       4.5
      35.0       1.5
      36.0       5.9
      38.0      16.0
      39.0       9.6
      40.0       3.4
      41.0       1.9
      42.0       1.5
      43.0       4.0
      44.0       1.3
      45.0       2.7
      47.0       4.5
      48.0       1.3
      49.0       1.4
      50.0       1.2
      51.0       3.5
      52.0       1.5
      53.0       7.6
      54.0       1.0
      55.0       2.6
      56.0       1.0
      57.0       6.9
      60.0       2.0
      61.0       1.7
      64.0       6.3
      65.0      19.2
      66.0       5.0
      67.0       5.5
      68.0       1.2
      69.0       1.5
      71.0       1.7
      73.0       6.6
      74.0       4.5
      75.0       2.6
      76.0       1.7
      77.0       2.8
      85.0       1.8
      86.0       6.8
      87.0       1.4
      88.0       2.1
      91.0       2.5
      92.0      25.0
      93.0       1.8
      99.0       3.7
     100.0       8.3
     101.0       2.4
     102.0       2.8
     119.0      80.9
     120.0       5.8
     126.0       2.6
     127.0       1.3
     128.0       1.1
     133.0       1.1
     154.0     100.0
     155.0      17.9
     156.0      32.3
     157.0       5.7
     167.0       1.5
     183.0       8.6
     185.0       2.8
     197.0       2.6

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₀ H₁₁ Cl N₄ O₄	0.023 g : 0.5 ml DMSO-d₆
6-chloropurine riboside

    Assign.     Shift(ppm)

      A             8.971
      B             8.834
      C             6.064
      D             4.607
      E             4.215
      F             4.009
      G     *1      3.722
      J     *1      3.609
     
     ASSIGNED BY C-H COSY

     Hz     ppm     Int.

   3585.33   8.972    772
   3530.76   8.835   1000
   2426.27   6.071    295
   2421.02   6.058    299
   1846.56   4.621    134
   1841.55   4.608    242
   1836.43   4.596    139
   1689.09   4.227    134
   1684.69   4.216    198
   1680.18   4.205    138
   1608.15   4.024     64
   1604.25   4.015    190
   1600.22   4.005    188
   1596.31   3.995     64
   1496.95   3.746    102
   1492.92   3.736    100
   1484.86   3.716    161
   1480.96   3.706    145
   1449.46   3.627    149
   1445.43   3.617    152
   1437.38   3.597    109
   1433.47   3.587     98

in DMSO-d6