L-山梨糖(87-79-6)紅外圖譜(IR2)
InChI:InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1
InChIKey: LKDRXBCSQODPBY-BGPJRJDNSA-N
Smiles:O[C@]1(CO)OC[C@H](O)[C@@H](O)[C@@H]1O
-
Mass
MS-NW-1787
L-(-)-sorbose
C6H12O6 (Mass of molecular ion: 180)
Source Temperature: 190 °C
Sample Temperature: 210 °C
Direct, 75 eV
13.0 2.2
14.0 8.2
15.0 48.8
16.0 1.0
17.0 7.8
18.0 34.4
19.0 15.9
25.0 1.7
26.0 6.7
27.0 15.1
28.0 12.3
29.0 55.5
30.0 13.8
31.0 100.0
32.0 11.6
33.0 4.6
38.0 1.0
39.0 4.4
40.0 1.7
41.0 6.1
42.0 29.7
43.0 90.9
44.0 27.7
45.0 16.4
47.0 1.7
49.0 3.0
53.0 1.5
54.0 1.5
55.0 9.2
56.0 5.0
57.0 16.5
58.0 3.8
59.0 3.7
60.0 48.6
61.0 60.5
62.0 3.0
68.0 2.3
69.0 4.7
70.0 1.0
71.0 18.8
72.0 33.1
73.0 63.3
74.0 5.2
75.0 1.0
77.0 2.6
84.0 1.2
85.0 9.1
86.0 6.6
87.0 1.5
89.0 3.1
90.0 9.5
91.0 3.2
96.0 1.3
97.0 1.5
101.0 1.5
102.0 2.8
103.0 16.9
104.0 1.1
113.0 2.3
115.0 1.1
121.0 1.2
131.0 3.1
149.0 4.1
400 MHz in D2O
400 MHz in DMSO-d6
-
| 1H NMR |
399.65 MHz |
| C6 H12 O6
|
0.037 g : 0.5 ml D2O
|
| L-(-)-sorbose
|
 |
Assign. Shift(ppm)
A 3.75
B 3.70
C *1 3.67
D *1 3.65
E 3.60
F 3.516
G 3.498
THE SOLVENT SIGNAL SUPPRESSED.
ASSIGNED BY H-H COSY.
|
Hz ppm Int.
1497.19 3.747 281
1492.19 3.734 363
1487.30 3.722 449
1484.99 3.716 713
1479.74 3.703 274
1476.93 3.696 177
1473.14 3.687 972
1471.07 3.681 773
1461.06 3.656 1000
1450.93 3.631 748
1446.53 3.620 374
1442.99 3.611 265
1441.16 3.607 183
1410.77 3.531 824
1402.10 3.509 761
1399.05 3.501 707
1392.94 3.486 564
-
| 1H NMR |
399.65 MHz |
| C6 H12 O6
|
0.040 g : 0.5 ml DMSO-d6
|
| L-(-)-sorbose
|
|
Assign. Shift(ppm)
A 5.27
B 4.84
C 4.67
D 4.58
E 4.39
F *1 3.43
G 3.42 to 3.39
J 3.63
K 3.25
L *1 3.22
M 3.19
ASSIGNED BY H-H COSY.
|
Hz ppm Int.
2105.83 5.270 415
1934.94 4.842 258
1929.93 4.830 263
1867.92 4.674 265
1863.28 4.663 267
1836.18 4.595 118
1830.81 4.582 161
1829.10 4.577 167
1823.61 4.564 123
1758.67 4.401 258
1751.83 4.384 268
1375.98 3.443 210
1365.72 3.418 1000
1356.81 3.395 346
1352.66 3.385 262
1345.70 3.368 238
1343.75 3.363 172
1338.87 3.351 106
1334.23 3.339 95
1297.97 3.248 185
1294.92 3.241 147
1294.68 3.240 147
1292.60 3.235 211
1287.11 3.221 273
1281.25 3.206 255
1271.36 3.182 100