55216-11-0

三甲基-Beta-環(huán)式糊精(55216-11-0)核磁圖(¹HNMR)

分子式:C63H112O35

分子量: 1429.54

InChI:InChI=1/C63H112O35/c1-64-22-29-36-43(71-8)50(78-15)57(85-29)93-37-30(23-65-2)87-59(52(80-17)44(37)72-9)95-39-32(25-67-4)89-61(54(82-19)46(39)74-11)97-41-34(27-69-6)91-63(56(84-21)48(41)76-13)98-42-35(28-70-7)90-62(55(83-20)49(42)77-14)96-40-33(26-68-5)88-60(53(81-18)47(40)75-12)94-38-31(24-66-3)86-58(92-36)51(79-16)45(38)73-10/h29-63H,22-28H2,1-21H3/t29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/s3

InChIKey: DSDAICPXUXPBCC-KJWTYKQSNA-N

Smiles:[C@@H]12O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](O[C@H]6O[C@H](COC)[C@H]([C@H](OC)[C@H]6OC)O[C@H]6O[C@H](COC)[C@H]([C@H](OC)[C@H]6OC)O[C@H]6O[C@H](COC)[C@H]([C@H](OC)[C@H]6OC)O[C@@H](O[C@@H]1COC)[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]5OC)COC)[C@H](OC)[C@H]4OC)COC)[C@H](OC)[C@H]3OC)COC |&1:0,2,4,5,7,9,10,12,14,15,17,19,23,24,27,31,33,37,38,41,45,47,51,52,55,59,61,65,68,71,74,80,83,89,92,r|

400 MHz in D2O

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₆₃ H₁₁₂ O₃₅	0.032 g : 0.5 ml D₂O
trimethyl-beta-cyclodextrin

    Assign.     Shift(ppm)

      A             5.221
      B             3.82
      C             3.80
      D             3.69
      E             3.62
      F     *1      3.576
      G     *1      3.471
      J     *1      3.344
      K             3.285
     
     The solvent signal removed.
     partially assigned.
     J(A,K)=3.5 Hz

     Hz     ppm     Int.

   2088.62   5.227    123
   2085.08   5.218    119
   1533.69   3.838     36
   1533.45   3.837     36
   1529.66   3.828     74
   1525.76   3.818     76
   1521.00   3.806     79
   1517.94   3.799    112
   1513.79   3.788     42
   1513.43   3.787     42
   1513.06   3.786     42
   1481.69   3.708     46
   1472.90   3.686     81
   1463.75   3.663     56
   1450.07   3.629    113
   1440.31   3.604    141
   1429.32   3.577    884
   1387.45   3.472    969
   1336.55   3.345   1000
   1319.09   3.301     81
   1315.55   3.292     75
   1309.33   3.277     66
   1305.79   3.268     68

¹H NMR	399.65 MHz
C₆₃ H₁₁₂ O₃₅	0.039 g : 0.5 ml DMSO-d₆
trimethyl-beta-cyclodextrin

    Assign.     Shift(ppm)

      A             5.037
      B             3.71
      C             3.50
      D     *1      3.495
      E             3.44
      F     *1      3.392
      G             3.36
      J     *1      3.242
      K             3.065

     Hz     ppm     Int.

   2014.89   5.042    179
   2011.72   5.034    172
   1495.61   3.743     57
   1491.21   3.732    116
   1485.23   3.717    164
   1478.76   3.701    151
   1405.27   3.517    150
   1397.09   3.496    989
   1384.89   3.466     82
   1376.10   3.444    127
   1366.58   3.420     93
   1355.71   3.393    958
   1342.29   3.359    105
   1333.01   3.336    150
   1324.10   3.314     82
   1295.90   3.243   1000
   1230.96   3.081    111
   1227.78   3.073    103
   1221.44   3.057     93
   1218.26   3.049     85

in D2O