17629-30-0

D(+)-五水棉子糖(17629-30-0)紅外圖譜(IR1)

分子式:C18H42O21

分子量: 594.51

InChI:InChI=1/C18H32O16.5H2O/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18;;;;;/h5-17,19-29H,1-4H2;5*1H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+;;;;;/s3

InChIKey: BITMAWRCWSHCRW-HTHRGECONA-N

Smiles:[C@]1(CO)([C@@H](O)[C@H](O)[C@@H](CO)O1)O[C@@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO[C@@H]2[C@H](O)[C@H]([C@@H](O)[C@@H](CO)O2)O)O1)O.O.O.O.O.O |&1:0,3,5,7,12,13,15,16,18,21,22,24,25,27,r|

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₈ H₃₂ O₁₆	0.042 g : 0.5 ml DMSO-d₆
D-(+)-raffinose

    Assign.     Shift(ppm)

      A             5.189
      B             5.18
      C             5.12
      D             4.890
      E             4.88
      F             4.82
      G             4.66
      J             4.56
      K             4.54
      L             4.48
      M             4.42
      N             4.37
      P          3.88 to 3.86
      Q             3.71
      R             3.64
      S             3.58
      T             3.49
      U             3.44
      V             3.41
      W             3.213
      X             3.140
     
     H2O SIGNAL AT 3.44 PPM REMOVED.
     PARTIALLY ASSIGNED.

     Hz     ppm     Int.

   2075.20   5.193    951
   2072.39   5.186    578
   2069.58   5.179    706
   2048.71   5.127    628
   2042.60   5.111    628
   1957.40   4.898    669
   1953.49   4.889    818
   1951.66   4.884    749
   1948.61   4.876    746
   1932.01   4.835    249
   1925.66   4.819    639
   1919.19   4.803    259
   1862.18   4.660    458
   1860.11   4.655    466
   1827.64   4.574    839
   1822.02   4.560    577
   1820.07   4.555    822
   1817.02   4.547    542
   1815.92   4.544    618
   1811.52   4.533    430
   1794.56   4.491    359
   1791.02   4.482    283
   1787.84   4.474    375
   1773.56   4.438    223
   1767.46   4.423    462
   1762.70   4.411    227
   1749.02   4.377    570
   1744.75   4.366    581
   1560.55   3.905    202
   1552.49   3.885    585
   1547.73   3.873    195
   1547.36   3.872    193
   1544.56   3.865    539
   1542.60   3.860    302
   1536.74   3.846    273
   1529.30   3.827    197
   1521.24   3.807     92
   1493.04   3.736    176
   1482.06   3.709    493
   1476.93   3.696    220
   1461.91   3.658    152
   1455.57   3.643    345
   1449.22   3.627    212
   1443.36   3.612     96
   1439.82   3.603    174
   1438.11   3.599    198
   1433.47   3.587    759
   1430.79   3.581    908
   1429.69   3.578    867
   1426.88   3.571   1000
   1421.02   3.556    346
   1415.16   3.541    165
   1413.94   3.538    178
   1413.57   3.538    177
   1412.60   3.535    186
   1409.06   3.526    135
   1406.25   3.519    203
   1401.37   3.507    310
   1395.39   3.492    531
   1391.85   3.483    501
   1386.23   3.469    346
   1382.20   3.459    534
   1379.39   3.452    832
   1378.91   3.451    784
   1378.05   3.449    781
   1377.81   3.448    781
   1377.32   3.447    779
   1376.83   3.446    777
   1376.46   3.445    776
   1376.10   3.444    775
   1375.85   3.443    775
   1375.12   3.441    772
   1374.76   3.440    771
   1374.15   3.439    770
   1373.66   3.438    768
   1373.29   3.437    784
   1367.43   3.422    436
   1364.14   3.414    737
   1357.79   3.398    673
   1293.58   3.237    173
   1289.79   3.228    154
   1287.60   3.222    171
   1283.81   3.213    271
   1280.27   3.204    146
   1277.83   3.198    142
   1274.05   3.188    150
   1266.60   3.170    142
   1260.86   3.155    142
   1257.32   3.147    194
   1251.46   3.132    194
   1247.92   3.123    129
   1242.31   3.109    122

in D2O