葡罗酰胺(3789-97-7)红外图谱(IR1)
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
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| 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
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| 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