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SEDOHEPTULOSE ANHYDRIDE(469-90-9) MS
Product NameSEDOHEPTULOSE ANHYDRIDE
CAS469-90-9
Molecular FormulaC7H12O6
Molecular Weight192.17
InChIInChI=1S/C7H12O6/c8-2-7-6(11)5(10)4(9)3(13-7)1-12-7/h3-6,8-11H,1-2H2
InChIKey GKUQBELMWYQKKJ-UHFFFAOYSA-N
SmilesC(C12OCC(C(O)C(O)C1O)O2)O
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MassMS-NW-9096 2,7-anhydro-beta-D-altro-2-heptulopyranose C7H12O6 H2O (Mass of molecular ion: 192)
Source Temperature: 210 °C Sample Temperature: 150 °C Direct, 75 eV
15.0 4.3 18.0 2.1 19.0 5.2 27.0 5.3 28.0 5.4 29.0 13.8 30.0 2.1 31.0 23.3 39.0 2.6 41.0 6.0 42.0 6.7 43.0 13.5 44.0 5.8 45.0 6.7 47.0 1.2 49.0 11.0 53.0 1.8 55.0 6.6 56.0 13.7 57.0 75.8 58.0 4.1 59.0 1.6 60.0 100.0 61.0 7.7 69.0 12.3 70.0 14.4 71.0 9.0 72.0 2.0 73.0 34.2 74.0 9.7 75.0 1.4 77.0 21.1 81.0 1.9 85.0 2.7 86.0 1.5 87.0 2.5 91.0 3.4 97.0 4.4 98.0 11.6 99.0 8.7 102.0 15.4 103.0 3.8 115.0 1.9 116.0 2.6 119.0 13.9 131.0 5.7 132.0 2.8 174.0 4.2 175.0 1.8
400 MHz in D2O
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1H NMR 399.65 MHz C7 H12 O6 saturated in D2O 2,7-anhydro-beta-D-altro-2-heptulopyranose 
Assign. Shift(ppm)
A 4.692 B 4.008 C *1 3.905 D *1 3.87 E *2 3.85 F *2 3.821 G 3.763 J 3.671 SOLVENT PEAK REMOVED
Hz ppm Int.1878.66 4.701 216 1877.56 4.699 219 1876.34 4.695 221 1874.63 4.691 224 1873.41 4.688 214 1872.19 4.685 241 1605.59 4.018 333 1603.03 4.012 341 1601.07 4.007 386 1598.63 4.001 361 1567.63 3.923 192 1566.28 3.920 238 1559.33 3.902 539 1558.11 3.899 559 1552.37 3.885 461 1547.00 3.871 514 1544.19 3.864 210 1538.70 3.851 228 1535.40 3.842 1000 1529.66 3.828 966 1516.97 3.796 230 1511.84 3.783 255 1507.32 3.772 227 1502.93 3.761 371 1498.54 3.750 351 1470.58 3.680 733 1461.67 3.658 480
KBr disc
