2004-07-1

6-氯鸟嘌呤核苷(2004-07-1)核磁图(¹³CNMR)

CAS:2004-07-1

分子式:C10H12ClN5O4

分子量: 301.69

InChI:InChI=1/C10H12ClN5O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/s3

InChIKey: TXWHPSZYRUHEGT-MNXGLMFBNA-N

Smiles:ClC1N=C(N)N=C2N([C@H]3[C@@H]([C@H](O)[C@@H](CO)O3)O)C=NC=12 |&1:8,9,10,12,r|

Mass

MS2014-05013CW      
(-)-2-amino-6-chloropurine riboside
C10H12ClN5O4        (Mass of molecular ion:    301)

   Source Temperature: 250 °C
   Sample Temperature:  25 °C
   Direct, 70 eV

      18.0       2.2
      27.0       1.1
      28.0       4.1
      29.0       1.8
      31.0       2.6
      41.0       2.1
      42.0       1.4
      43.0       5.9
      44.0       1.0
      45.0       2.9
      53.0       2.9
      54.0       2.0
      55.0       2.5
      57.0       5.9
      60.0       1.4
      61.0       2.8
      65.0       1.4
      67.0       1.3
      68.0       1.6
      69.0       2.5
      71.0       2.7
      73.0       5.7
      80.0       1.8
      85.0       2.0
      86.0       1.4
      88.0       1.2
      92.0       3.9
      97.0       1.0
     106.0       1.0
     107.0       6.0
     108.0       1.1
     114.0       1.0
     115.0       1.5
     119.0       1.2
     121.0       1.1
     133.0       4.2
     134.0      42.9
     135.0       4.1
     141.0       1.1
     146.0       3.1
     148.0       2.6
     165.0       1.6
     169.0     100.0
     170.0      20.3
     171.0      33.0
     172.0       6.5
     176.0       1.7
     182.0       3.1
     183.0       2.9
     184.0       1.3
     185.0       1.0
     198.0       9.4
     199.0       1.0
     200.0       3.1
     211.0       1.3
     212.0      12.3
     213.0       1.7
     214.0       4.0
     271.0       1.3
     301.0      10.7
     302.0       1.6
     303.0       3.7

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₀ H₁₂ Cl N₅ O₄	0.038 g : 0.5 ml DMSO-d₆
(-)-2-amino-6-chloropurine riboside

    Assign.     Shift(ppm)

      A             8.404
      B             6.99
      C             5.840
      D             5.51
      E             5.21
      F             5.09
      G             4.512
      J             4.157
      K             3.944
      L     *1      3.671
      M     *1      3.582
     
     ASSIGNED BY H-H COSY.

     Hz     ppm     Int.

   3358.76   8.405   1000
   2793.82   6.991    480
   2337.28   5.849    380
   2331.42   5.834    388
   2203.74   5.515    228
   2197.88   5.500    230
   2085.69   5.219    230
   2080.93   5.207    228
   2037.96   5.100    118
   2032.47   5.086    251
   2027.10   5.073    118
   1811.52   4.533     74
   1805.91   4.519    173
   1800.66   4.506    174
   1795.04   4.492     74
   1668.09   4.174     76
   1663.57   4.163    163
   1659.67   4.153    165
   1655.03   4.142     78
   1582.03   3.959     84
   1578.13   3.949    236
   1574.34   3.940    232
   1570.56   3.930     87
   1479.25   3.702     51
   1474.61   3.690     76
   1474.37   3.690     76
   1469.97   3.679     68
   1467.53   3.673    102
   1462.52   3.660    131
   1458.25   3.649     83
   1441.16   3.607     86
   1435.91   3.593    120
   1431.52   3.582     98
   1429.32   3.577     75
   1424.93   3.566     69
   1423.71   3.563     73
   1419.56   3.553     56

in DMSO-d6