D-tagatose(87-81-0) 13C NMR
Product NameD-tagatose
CAS87-81-0
Molecular FormulaC6H12O6
Molecular Weight180.16
InChIInChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/s3
InChIKey BJHIKXHVCXFQLS-MMHHZWLHNA-N
Smiles[C@H](O)([C@H](O)CO)[C@H](O)C(=O)CO |&1:0,2,6,r|
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MassMS-NW-6972 D-tagatose C6H12O6 (Mass of molecular ion: 180)
Source Temperature: 220 °C Sample Temperature: 140 °C Direct, 75 eV
14.0 2.5 15.0 14.9 17.0 3.6 18.0 13.7 19.0 12.3 26.0 2.7 27.0 11.6 28.0 4.8 29.0 32.4 30.0 6.2 31.0 58.9 32.0 3.7 33.0 1.7 39.0 4.3 40.0 1.7 41.0 6.8 42.0 16.6 43.0 51.1 44.0 18.1 45.0 17.3 47.0 2.2 49.0 4.9 53.0 1.0 54.0 1.4 55.0 8.7 56.0 5.8 57.0 23.6 58.0 5.4 59.0 3.7 60.0 35.5 61.0 38.1 62.0 1.8 68.0 3.9 69.0 5.6 71.0 24.1 72.0 18.9 73.0 100.0 74.0 6.6 75.0 1.8 77.0 4.7 83.0 1.0 85.0 10.4 86.0 12.3 87.0 2.0 89.0 4.2 90.0 10.5 91.0 3.2 97.0 1.0 101.0 1.9 102.0 2.2 103.0 20.2 104.0 2.6 113.0 2.7 119.0 1.0 121.0 1.8 131.0 7.6 132.0 1.4 149.0 8.6
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C6 H12 O6 0.040 g : 0.5 ml DMSO-d6 D-tagatose 
Assign. Shift(ppm)
A 5.35 B *1 4.64 C 4.49 D *1 4.46 E 4.41 F 3.70 G *2 3.615 J 3.55 K *2 3.402 SIGNAL J OVERLAPPED BY H2O.
Hz ppm Int.2140.38 5.356 1000 1858.40 4.651 396 1853.52 4.638 379 1802.98 4.512 208 1797.61 4.498 291 1796.02 4.494 279 1790.65 4.481 224 1784.67 4.466 375 1779.05 4.452 368 1765.01 4.417 442 1760.50 4.406 432 1428.59 3.575 175 1426.64 3.570 238 1423.95 3.563 451 1422.24 3.559 284 1419.56 3.553 634 1414.67 3.540 273 1411.74 3.533 174 1394.04 3.489 188 1387.08 3.471 202 1383.06 3.461 244 1376.10 3.444 246 1360.72 3.405 543 1357.42 3.397 335 1354.98 3.391 349 1347.66 3.373 222 1306.64 3.270 231 1301.27 3.257 239 1295.53 3.242 204 1290.16 3.229 189
in DMSO-d6
KBr disc
nujol mull
