78617-12-6

庚烷基-β-D-吡喃葡萄糖苷(78617-12-6)質(zhì)譜(MS)

產(chǎn)品名稱:庚烷基-β-D-吡喃葡萄糖苷

CAS:78617-12-6

分子式:C13H26O6

分子量: 278.34

InChI:InChI=1/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13-/s3

InChIKey: NIDYWHLDTIVRJT-SYDLEIBONA-N

Smiles:[C@H]1(OCCCCCCC)[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O |&1:0,9,11,12,14,r|

¹HNMR

¹³CNMR

Mass

MS-IW-9747          
heptyl beta-D-glucopyranoside
C13H26O6            (Mass of molecular ion:    278)

   Source Temperature: 190 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      15.0       1.3
      18.0       3.0
      19.0       2.7
      27.0       6.0
      28.0       4.1
      29.0      13.5
      31.0       7.5
      39.0       3.9
      41.0      22.3
      42.0      10.2
      43.0      28.3
      44.0       4.7
      45.0       5.7
      47.0       1.5
      53.0       1.4
      54.0       1.6
      55.0      16.6
      56.0      18.6
      57.0     100.0
      58.0       4.7
      59.0       1.0
      60.0      77.6
      61.0       7.6
      68.0       2.3
      69.0      13.6
      70.0      17.2
      71.0      13.8
      72.0       2.4
      73.0      47.6
      74.0      29.7
      75.0       2.1
      81.0       1.0
      83.0       1.5
      85.0       6.4
      86.0       2.7
      87.0       5.5
      89.0       1.8
      91.0       3.0
      97.0       6.5
      98.0      12.3
      99.0      21.6
     100.0       1.7
     101.0       1.7
     102.0       1.1
     103.0       1.0
     116.0       5.4
     127.0       2.0
     131.0       3.4
     144.0       6.0
     145.0      11.0
     146.0       1.0
     158.0       1.3
     163.0       1.6

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₃ H₂₆ O₆	0.042 g : 0.5 ml DMSO-d₆
heptyl beta-D-glucopyranoside

    Assign.     Shift(ppm)

      A             4.91
      B             4.47
      C             4.092
      D     *1      3.751
      E     *2      3.658
      F     *2      3.43
      G     *1      3.400
      J             3.124
      K             3.07
      L             3.03
      M             2.931
      N             1.511
      P          1.30 to 1.25
      Q             0.863
     
     ASSIGNED BY H-H COSY AND ADDITION OF D2O.
     J(C,M)=7.8HZ
     J(D,G)=-9.5HZ
     J(D,N)=J(G,N)=6.8HZ
     J(E,F)=-11.7HZ
     J(J,L)=J(J,M)=8.6HZ
     J(K,L)=9.3HZ
     J(E,K)=5.7HZ
     J(F,K)=1.7HZ

     Hz     ppm     Int.

   1967.65   4.924    175
   1784.67   4.466     90
   1639.40   4.103    370
   1631.59   4.083    385
   1511.11   3.782     73
   1504.27   3.764    168
   1501.59   3.758    100
   1497.44   3.747     97
   1494.75   3.741    190
   1487.92   3.724     86
   1468.26   3.674     90
   1456.79   3.646    114
   1377.69   3.448     87
   1374.15   3.439     81
   1370.97   3.431    139
   1364.14   3.414    239
   1361.45   3.407    135
   1357.30   3.397    115
   1354.61   3.390    175
   1347.53   3.372    240
   1257.08   3.146     62
   1248.78   3.125    150
   1240.23   3.104    123
   1235.84   3.093     65
   1234.13   3.089     58
   1230.10   3.078     53
   1226.20   3.069    159
   1224.73   3.065    178
   1220.58   3.055    348
   1212.52   3.034    131
   1203.25   3.011     39
   1179.44   2.952     94
   1171.14   2.931    150
   1162.84   2.910     74
    618.29   1.548     40
    611.82   1.531    130
    604.98   1.514    203
    597.78   1.496    164
    590.94   1.479     60
    520.87   1.304    224
    512.94   1.284    389
    509.03   1.274    559
    506.47   1.268    582
    503.17   1.260    625
    352.17   0.882    304
    345.46   0.865   1000
    338.50   0.847    352

in DMSO-d6