L-(-)-SORBOSE(87-79-6) IR2
Product NameL-(-)-SORBOSE
CAS87-79-6
Molecular FormulaC6H12O6
Molecular Weight180.16
InChIInChI=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
SmilesO[C@]1(CO)OC[C@H](O)[C@@H](O)[C@@H]1O
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MassMS-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
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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
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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
in DMSO-d6
KBr disc
nujol mull
