2-Deoxy-D-glucose(154-17-6) MS
Product Name2-Deoxy-D-glucose
CAS154-17-6
Molecular FormulaC6H12O5
Molecular Weight164.16
InChIInChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1
InChIKey VRYALKFFQXWPIH-PBXRRBTRSA-N
SmilesO=CC[C@H]([C@@H]([C@@H](CO)O)O)O
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MassMS-NW-9242 2-deoxy-D-glucose C6H12O5 (Mass of molecular ion: 164)
Source Temperature: 210 °C Sample Temperature: 150 °C Direct, 75 eV
14.0 2.2 15.0 11.5 17.0 3.9 18.0 19.4 19.0 13.7 26.0 2.5 27.0 12.1 28.0 21.9 29.0 31.2 30.0 4.6 31.0 41.3 32.0 12.4 39.0 5.9 40.0 2.1 41.0 10.9 42.0 12.4 43.0 46.3 44.0 31.5 45.0 34.3 46.0 2.8 47.0 4.1 53.0 1.5 54.0 2.0 55.0 14.4 56.0 35.3 57.0 55.7 58.0 11.4 59.0 2.0 60.0 100.0 61.0 31.1 62.0 2.3 68.0 4.6 69.0 12.2 70.0 3.0 71.0 34.9 72.0 7.0 73.0 25.3 74.0 46.6 75.0 5.1 81.0 1.5 82.0 2.4 83.0 1.3 84.0 1.3 85.0 18.1 86.0 55.3 87.0 4.6 89.0 1.2 91.0 1.5 97.0 3.6 98.0 2.9 99.0 1.7 100.0 3.5 102.0 1.1 103.0 19.8 104.0 1.4 111.0 1.6 115.0 25.2 116.0 3.0 117.0 2.1 120.0 3.3 128.0 1.0 129.0 2.5 133.0 1.8 147.0 2.2
400 MHz in DMSO-d6
400 MHz in D2O
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1H NMR 399.65 MHz C6 H12 O5 0.038 g : 0.5 ml DMSO-d6 2-deoxy-D-glucose 
Assign. Shift(ppm)
A *1 6.51 B *1 4.80 C *1 4.78 D 4.611 E *1 4.46 F *2 3.671 G *2 3.444 J 3.358 K 3.019 L 2.923 M 1.907 N 1.279
Hz ppm Int.2604.61 6.518 661 2600.59 6.508 52 2598.02 6.501 682 1918.33 4.801 698 1913.45 4.788 1000 1909.18 4.778 684 1852.17 4.635 139 1850.34 4.630 161 1845.58 4.618 143 1843.63 4.614 199 1842.65 4.611 216 1840.70 4.606 159 1835.94 4.594 156 1834.11 4.590 150 1787.23 4.472 272 1781.37 4.458 542 1775.51 4.443 287 1477.42 3.697 124 1475.22 3.692 140 1471.80 3.683 131 1469.73 3.678 149 1465.82 3.668 176 1463.62 3.663 175 1460.33 3.655 164 1458.13 3.649 163 1386.60 3.470 142 1380.49 3.455 277 1377.32 3.447 77 1374.63 3.440 258 1368.90 3.426 255 1356.69 3.395 87 1351.56 3.382 128 1349.98 3.378 93 1348.02 3.374 99 1346.68 3.370 104 1344.73 3.365 114 1343.14 3.361 153 1339.84 3.353 141 1338.26 3.349 122 1336.30 3.344 113 1334.96 3.341 97 1331.42 3.332 131 1326.42 3.319 68 1216.55 3.045 115 1214.48 3.039 129 1210.82 3.030 130 1207.15 3.021 201 1204.96 3.016 208 1201.29 3.006 195 1199.10 3.001 173 1180.42 2.954 173 1175.42 2.942 173 1171.75 2.932 194 1166.75 2.920 191 1162.35 2.909 104 1157.47 2.897 98 772.09 1.932 123 770.39 1.928 142 767.21 1.920 136 765.38 1.916 143 762.33 1.908 37 759.77 1.902 149 758.06 1.897 156 754.76 1.889 146 753.05 1.885 139 527.83 1.321 124 518.07 1.297 148 515.75 1.291 222 505.98 1.267 214 503.78 1.261 147 494.02 1.237 111
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1H NMR 399.65 MHz C6 H12 O5 0.038 g : 0.5 ml D2O 2-deoxy-D-glucose Assign. Shift(ppm)
A 5.383 B 4.938 C 3.95 D 3.72 E 3.39 F 3.37 G 3.280 J 2.266 K 2.129 L 1.707 M 1.513 MIXTURE OF ANOMERS. THE SOLVENT PEAK SUPPRESSED. PARTIALLY ASSIGNED BY H-H COSY. J(A,L)=3.5 HZ. J(B,J)=1.8 HZ. J(B,M)=9.9 HZ. J(K,L)=-13.3 HZ. J(J,M)=-12.0 HZ.
Hz ppm Int.2153.08 5.388 550 2150.15 5.381 565 1979.74 4.954 367 1977.91 4.950 432 1969.85 4.929 401 1968.02 4.925 436 1588.75 3.976 188 1583.74 3.963 201 1579.59 3.953 217 1576.90 3.946 252 1574.58 3.940 268 1571.78 3.933 237 1567.63 3.923 561 1565.31 3.917 476 1562.74 3.911 272 1555.30 3.892 527 1553.10 3.887 583 1542.97 3.861 372 1533.20 3.837 716 1531.37 3.832 674 1528.20 3.824 450 1526.49 3.820 443 1523.32 3.812 335 1520.51 3.805 381 1517.82 3.798 1000 1514.04 3.789 269 1507.32 3.772 324 1504.52 3.765 125 1504.15 3.764 123 1502.56 3.760 140 1499.63 3.753 685 1493.65 3.738 605 1490.72 3.731 320 1487.67 3.723 571 1485.96 3.719 391 1481.45 3.707 457 1479.13 3.702 314 1474.00 3.689 230 1363.89 3.413 194 1361.57 3.407 229 1357.79 3.398 242 1354.00 3.388 577 1352.17 3.384 507 1348.02 3.374 360 1345.46 3.367 573 1344.60 3.365 583 1335.33 3.342 225 1318.97 3.301 524 1309.81 3.278 652 1300.29 3.254 310 915.77 2.292 203 913.82 2.287 248 910.77 2.279 236 908.81 2.275 253 903.44 2.261 239 901.49 2.256 270 898.32 2.248 253 896.48 2.244 256 860.72 2.154 243 856.69 2.144 230 855.59 2.141 249 847.29 2.121 293 843.26 2.110 266 842.29 2.108 283 696.29 1.743 214 692.75 1.734 232 684.33 1.713 244 682.98 1.709 274 680.79 1.704 293 679.44 1.701 268 671.14 1.680 192 667.48 1.671 196 621.34 1.555 215 611.57 1.531 236 609.38 1.525 414 599.61 1.501 368 597.41 1.495 278 587.52 1.471 190
KBr disc
nujol mull
