2492-87-7

4-硝基苯-Β-D-吡喃葡萄糖苷(2492-87-7)红外图谱(IR1)

分子式:C12H15NO8

分子量: 301.25

InChI:InChI=1/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/s3

InChIKey: IFBHRQDFSNCLOZ-RGPAMQPRNA-N

Smiles:[C@@H]1(OC2=CC=C([N+]([O-])=O)C=C2)O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO |&1:0,12,13,15,17,r|

Mass

MS-NW-2318          
p-nitrophenyl beta-D-glucopyranoside
C12H15NO8 (H2O)     (Mass of molecular ion:    301)

   Source Temperature: 270 °C
   Sample Temperature: 230 °C
   Direct, 75 eV

      14.0       3.2
      15.0      16.8
      17.0       5.8
      18.0      27.6
      19.0      24.1
      25.0       1.4
      26.0       8.9
      27.0      28.0
      28.0      22.5
      29.0      45.5
      30.0      16.2
      31.0      48.7
      32.0       2.3
      37.0       4.2
      38.0      10.9
      39.0      55.8
      40.0       5.0
      41.0      23.9
      42.0      17.8
      43.0      61.5
      44.0      14.8
      45.0      54.5
      46.0       1.6
      47.0       7.2
      49.0       1.8
      50.0      11.7
      51.0       8.8
      52.0       8.3
      53.0      18.0
      54.0       5.4
      55.0      28.2
      56.0      17.7
      57.0      82.4
      58.0       4.6
      59.0       6.1
      60.0      79.7
      61.0      56.6
      62.0       7.0
      63.0      15.6
      64.0       9.8
      65.0      65.6
      66.0       5.3
      67.0       1.8
      68.0       4.3
      69.0      46.6
      70.0      13.0
      71.0      29.8
      72.0       8.6
      73.0     100.0
      74.0      13.0
      75.0      10.1
      76.0       8.0
      77.0       7.3
      78.0       2.4
      79.0       3.2
      80.0       4.2
      81.0      25.4
      82.0       2.5
      83.0       4.8
      84.0       2.3
      85.0      91.0
      86.0       6.7
      87.0      56.8
      88.0       3.5
      89.0       5.9
      90.0       1.7
      91.0      25.9
      92.0       4.9
      93.0      22.6
      94.0       7.2
      95.0       2.9
      96.0       3.1
      97.0      22.4
      98.0      11.2
      99.0      12.3
     100.0       1.1
     101.0       8.3
     102.0       2.7
     103.0       8.9
     106.0       1.4
     107.0       4.7
     108.0       2.2
     109.0      49.6
     110.0       4.0
     112.0       1.0
     113.0       2.4
     114.0       1.4
     115.0       6.5
     116.0       2.1
     118.0       1.1
     122.0       1.8
     123.0      20.0
     124.0       3.1
     126.0       2.4
     127.0      35.0
     128.0       2.8
     131.0       2.4
     133.0       1.2
     135.0       1.0
     136.0       1.9
     139.0      63.7
     140.0      12.3
     141.0       1.5
     144.0       5.2
     145.0      60.2
     146.0       4.6
     147.0       1.2
     152.0       2.5
     162.0       1.7
     163.0      10.6
     164.0       1.0
     165.0       2.3
     181.0       2.0
     182.0       2.3

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₂ H₁₅ N O₈	0.030 g : 0.5 ml DMSO-d₆
p-nitrophenyl beta-D-glucopyranoside

    Assign.     Shift(ppm)

      A             8.217
      B             7.237
      C             5.48
      D             5.19
      E             5.12
      F             5.10
      G             4.63
      J     *1      3.707
      K     *1      3.490
      L             3.43
      M             3.32
      N             3.30
      P             3.208
     
     H2O signal at 3.43 ppm removed.
     assigned by H-H and C-H COSY.
     J(C,N)=4.9 Hz
     J(D,M)=4.8 Hz
     J(E,P)=5.4 Hz
     J(F,N)=7.5 Hz
     J(G,J)=J(G,K)=5.6 Hz
     J(J,K)=-11.4 Hz
     J(J,L)=1.7 Hz
     J(P,L)=J(P,M)=9.0 Hz

     Hz     ppm     Int.

   3292.85   8.240     73
   3289.31   8.231    920
   3287.11   8.225    274
   3284.79   8.220     58
   3282.23   8.213    271
   3280.03   8.208   1000
   3276.61   8.199    108
   2900.63   7.258     82
   2897.22   7.250    893
   2895.02   7.244    271
   2892.46   7.238     60
   2890.01   7.232    255
   2887.82   7.226    863
   2884.40   7.218     98
   2194.82   5.492    389
   2189.94   5.480    400
   2076.66   5.197    396
   2071.90   5.185    403
   2047.61   5.124    545
   2042.24   5.111    659
   2033.81   5.089    307
   1854.98   4.642    193
   1849.37   4.628    406
   1843.51   4.613    209
   1490.84   3.731     84
   1489.14   3.727     97
   1485.11   3.717     91
   1483.64   3.713    112
   1479.13   3.702    134
   1477.42   3.697    125
   1473.63   3.688    128
   1472.29   3.684    124
   1406.86   3.521     84
   1404.66   3.515     38
   1400.88   3.506    174
   1397.95   3.498     73
   1395.02   3.491    193
   1389.40   3.477    157
   1384.16   3.464     97
   1383.18   3.461     89
   1380.25   3.454    188
   1378.78   3.450    158
   1374.51   3.440    179
   1374.02   3.439    173
   1373.78   3.438    173
   1372.92   3.436    172
   1372.44   3.435    170
   1371.95   3.433    169
   1371.22   3.432    168
   1370.85   3.431    168
   1370.48   3.430    167
   1370.24   3.429    167
   1369.02   3.426    165
   1368.53   3.425    164
   1367.55   3.422    162
   1366.94   3.421    161
   1366.46   3.420    160
   1366.09   3.419    160
   1365.60   3.417    159
   1364.99   3.416    158
   1364.38   3.414    157
   1363.89   3.413    156
   1363.65   3.413    156
   1363.04   3.411    155
   1362.79   3.410    155
   1362.43   3.410    154
   1361.82   3.408    153
   1361.08   3.406    153
   1360.47   3.405    159
   1358.89   3.401     83
   1357.91   3.398     87
   1356.08   3.394     85
   1339.60   3.352     38
   1330.69   3.330    147
   1325.07   3.316    224
   1322.63   3.310    323
   1319.95   3.303    302
   1315.31   3.292    173
   1311.77   3.283     56
   1306.52   3.270     53
   1292.60   3.235     86
   1290.04   3.228     45
   1287.23   3.221    102
   1283.57   3.212    126
   1278.08   3.198    123
   1274.66   3.190     72
   1271.85   3.183     34
   1269.17   3.176     55

in DMSO-d6