16376-36-6

β-氯醛糖(16376-36-6)核磁圖(¹HNMR)

產(chǎn)品名稱:β-氯醛糖

CAS:16376-36-6

分子式:C8H11Cl3O6

分子量: 309.53

InChI:InChI=1/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6-,7+/s3

InChIKey: OJYGBLRPYBAHRT-QZYJDNIBNA-N

Smiles:[C@H]12O[C@H](C(Cl)(Cl)Cl)O[C@H]1O[C@H]([C@H](O)CO)[C@@H]2O |&1:0,2,8,10,11,15,r|

Mass

MS2006-03233WA      
(S)-1,2-O-(2,2,2-trichloroethylidene)-alpha-D-glucofuranose
C8H11Cl3O6          (Mass of molecular ion:    308)

   Source Temperature: 250 °C
   Sample Temperature:  65 °C
   Direct, 70 eV

      15.0       4.7
      18.0       2.1
      19.0       6.9
      26.0       1.4
      27.0       9.4
      28.0       1.6
      29.0      28.9
      30.0       2.4
      31.0      33.2
      36.0       1.3
      39.0       6.4
      40.0       1.1
      41.0      12.5
      42.0       7.5
      43.0      33.4
      44.0       6.8
      45.0      19.5
      47.0       2.8
      48.0       2.1
      49.0       1.4
      53.0       3.4
      54.0       3.6
      55.0       9.8
      56.0       4.2
      57.0      24.0
      58.0       1.4
      59.0       6.9
      60.0      22.2
      61.0      38.4
      62.0       1.1
      63.0       1.0
      65.0       1.1
      68.0       3.4
      69.0      18.1
      70.0       1.6
      71.0      85.7
      72.0      18.4
      73.0     100.0
      74.0       6.6
      75.0       1.4
      76.0       1.8
      77.0       1.3
      81.0       4.6
      82.0       4.3
      83.0      14.2
      84.0       6.2
      85.0      59.4
      86.0       5.5
      87.0       2.2
      89.0       3.1
      91.0      22.3
      93.0       1.3
      95.0       3.3
      96.0       1.9
      97.0       7.9
      98.0       1.3
      99.0       5.5
     101.0      11.9
     102.0       3.6
     103.0       5.2
     109.0       3.5
     110.0       1.3
     111.0       5.6
     112.0       7.3
     113.0      93.7
     114.0       6.1
     115.0       4.1
     116.0       1.1
     117.0       5.8
     118.0       1.3
     119.0       7.0
     120.0       8.4
     121.0       1.7
     125.0       4.8
     127.0      29.7
     128.0       2.2
     129.0       1.4
     130.0       1.9
     131.0       7.9
     132.0       2.3
     145.0      16.5
     146.0       1.2
     152.0       1.8
     153.0       6.7
     154.0       2.1
     155.0       5.7
     157.0       1.8
     173.0       9.4
     183.0       1.8
     185.0       1.2
     188.0      12.9
     189.0       4.5
     190.0      12.6
     191.0      27.2
     192.0       6.4
     193.0       1.9
     195.0       2.4
     197.0       1.6
     201.0      10.7
     203.0      10.3
     205.0       3.3
     217.0       5.2
     219.0       5.1
     221.0       1.8
     229.0       1.7
     230.0       6.7
     231.0       3.0
     232.0       6.5
     233.0       1.8
     234.0       2.2
     247.0      10.4
     249.0      10.1
     251.0       3.3
     259.0       1.7
     261.0       1.7
     277.0       1.7
     279.0       1.6

400 MHz in DMSO-d6

in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₁₁ Cl₃ O₆	0.040 g : 0.5 ml DMSO-d₆
(S)-1,2-O-(2,2,2-trichloroethylidene)-alpha-D-glucofuranose

    Assign.     Shift(ppm)

      A             6.200
      B             5.815
      C             5.36
      D             4.76
      E             4.698
      F             4.52
      G             4.147
      J             3.864
      K             3.702
      L     *1      3.570
      M     *1      3.39
     
     ASSIGNED BY C-H COSY

     Hz     ppm     Int.

   2479.86   6.206    366
   2476.07   6.196    363
   2324.10   5.816   1000
   2146.36   5.371    263
   2141.72   5.359    268
   1905.52   4.768    293
   1899.66   4.754    302
   1879.64   4.704    331
   1875.85   4.694    325
   1812.26   4.535    138
   1806.40   4.520    330
   1800.66   4.506    147
   1660.89   4.156    137
   1658.33   4.150    167
   1656.37   4.145    161
   1653.81   4.139    142
   1550.54   3.880    139
   1547.97   3.874    133
   1541.87   3.859    180
   1539.43   3.852    176
   1491.58   3.733     36
   1488.89   3.726     47
   1485.72   3.718     82
   1483.03   3.711    105
   1479.98   3.704     85
   1477.05   3.696    100
   1474.37   3.690     74
   1471.19   3.682     43
   1468.38   3.675     37
   1438.23   3.599     65
   1435.42   3.592     64
   1432.50   3.585     71
   1429.69   3.578     73
   1426.88   3.571    100
   1424.07   3.564     90
   1421.26   3.557     94
   1418.46   3.550     83
   1366.94   3.421     80
   1360.96   3.406    150
   1355.22   3.392    139
   1343.75   3.363     75