3789-97-7

葡罗酰胺(3789-97-7)红外图谱(IR2)

产品名称:葡罗酰胺

CAS:3789-97-7

分子式:C6H11NO6

分子量: 193.15

InChI:InChI=1S/C6H11NO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h1-5,9-12H,(H2,7,13)/t2-,3+,4-,5-/m0/s1

InChIKey: JRIOKBXQMHEJOZ-QTBDOELSSA-N

Smiles:O=C[C@@H]([C@H]([C@@H]([C@@H](C(N)=O)O)O)O)O

Mass

MS-NW-7387          
glucuronamide
C6H11NO6            (Mass of molecular ion:    193)

   Source Temperature: 200 °C
   Sample Temperature: 180 °C
   Direct, 75 eV

      14.0       1.6
      15.0       7.4
      16.0       2.3
      17.0       5.0
      18.0      26.7
      19.0       7.0
      26.0       3.2
      27.0       7.7
      28.0       7.9
      29.0      33.0
      30.0       6.9
      31.0      29.9
      32.0       3.8
      38.0       1.3
      39.0       4.2
      40.0       1.6
      41.0       2.7
      42.0      22.0
      43.0      33.8
      44.0      31.8
      45.0      10.2
      46.0       3.2
      47.0       2.7
      53.0       1.4
      54.0       2.7
      55.0       7.8
      56.0       2.7
      57.0      11.2
      58.0       8.8
      59.0       5.5
      60.0      35.9
      61.0      32.8
      62.0       1.7
      68.0       1.3
      69.0       2.3
      70.0       3.4
      71.0      25.2
      72.0      11.2
      73.0      49.1
      74.0       9.5
      75.0     100.0
      76.0       4.4
      77.0       1.0
      82.0       1.2
      83.0       4.6
      84.0       2.4
      85.0       4.8
      86.0       3.8
      87.0      14.7
      88.0       6.0
      89.0       3.2
      90.0       1.6
      91.0       1.3
      99.0       2.1
     100.0       2.5
     101.0       4.4
     102.0       1.3
     103.0      11.7
     104.0      21.8
     105.0       1.7
     112.0       2.3
     113.0       2.1
     116.0       2.7
     117.0       1.1
     119.0       1.2
     128.0       5.6
     129.0       1.0
     131.0       3.0
     132.0       1.0
     134.0       7.6
     139.0       2.0
     146.0       3.9
     157.0       1.9
     162.0       1.1

400 MHz in D2O

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₆ H₁₁ N O₆	saturated in D₂O
glucuronamide

    Assign.     Shift(ppm)

      A             5.298
      B             4.713
      C             4.251
      D             3.926
      E             3.756
      F             3.608
      G             3.576
      J             3.551
      K             3.546
      L             3.323
     
     mixture of anomers.
     J(A,F)=3.7Hz
     J(B,L)=8.1Hz
     J(C,J)=10.0Hz
     J(D,G)=9.5Hz
     J(E,F)=9.9Hz
     J(E,J)=9.8Hz
     J(G,K)=9.2Hz
     J(K,L)=8.1Hz
     assigned by H-H COSY.

     Hz     ppm     Int.

   2124.88   5.317     30
   2119.38   5.304    706
   2115.72   5.294    709
   1892.21   4.735     32
   1891.48   4.733     36
   1887.57   4.724    979
   1883.18   4.713     50
   1882.81   4.712     48
   1879.52   4.703   1000
   1704.35   4.265    703
   1694.34   4.240    751
   1574.22   3.939    658
   1573.00   3.936    436
   1564.70   3.916    782
   1512.45   3.785    287
   1506.59   3.770     32
   1502.69   3.761    622
   1493.41   3.737    515
   1448.61   3.625    536
   1444.82   3.616    540
   1441.16   3.607    309
   1438.72   3.600    465
   1435.06   3.591    456
   1432.01   3.584    742
   1428.10   3.574    573
   1424.19   3.564    798
   1422.85   3.561    904
   1418.21   3.549    705
   1415.16   3.541    851
   1411.50   3.532    133
   1409.06   3.526    457
   1406.13   3.519    364
   1400.15   3.504     37
   1399.41   3.502     34
   1399.05   3.501     32
   1344.85   3.366     32
   1344.48   3.365     31
   1342.65   3.360    261
   1340.21   3.354     42
   1338.62   3.350     31
   1336.18   3.344    344
   1335.08   3.341    280
   1328.25   3.324    440
   1327.03   3.321    566
   1320.31   3.304    135
   1318.97   3.301    330
   1316.65   3.295     96
   1315.06   3.291     68
   1312.01   3.283     31
   1311.65   3.282     31
   1307.13   3.271     33

¹H NMR	399.65 MHz
C₆ H₁₁ N O₆	0.038 g : 0.5 ml DMSO-d₆
alpha-D-glucuronamide

    Assign.     Shift(ppm)

      A     *1      7.36
      B     *1      7.17
      C             6.48
      D             4.98
      E             4.950
      F             4.82
      G             4.62
      J             3.910
      K             3.429
      L             3.261
      M             3.181
     
     J(C,E)=4.5 Hz
     J(D,L)=4.3 Hz
     J(E,M)=4.0 Hz
     J(F,K)=4.9 Hz
     J(G,M)=6.6 Hz
     J(J,L)=10.0 Hz
     J(K,M)=J(K,L)=9.8 Hz
     assigned by H-H and C-H COSY, and addition of D2O.

     Hz     ppm     Int.

   2941.04   7.360    526
   2864.14   7.167    520
   2591.80   6.486    671
   2587.28   6.474    688
   1990.72   4.982    991
   1986.45   4.971   1000
   1982.42   4.961    466
   1978.39   4.951    671
   1974.24   4.940    438
   1927.12   4.823    742
   1922.24   4.810    741
   1850.22   4.630    666
   1843.63   4.614    680
   1567.99   3.924    883
   1558.11   3.899    965
   1384.16   3.464    159
   1379.27   3.452    169
   1375.00   3.441    339
   1370.24   3.429    350
   1365.84   3.418    264
   1314.09   3.289    285
   1309.81   3.278    281
   1305.18   3.266    320
   1304.32   3.264    342
   1300.90   3.256    336
   1300.05   3.253    326
   1295.41   3.242    211
   1291.14   3.231    213
   1280.64   3.205    197
   1277.10   3.196    215
   1274.17   3.189    231
   1270.87   3.180    341
   1267.70   3.173    205
   1264.89   3.165    193
   1261.23   3.156    164

in DMSO-d6