HEPTYL-BETA-D-GLUCOPYRANOSIDE(78617-12-6) MS
Product NameHEPTYL-BETA-D-GLUCOPYRANOSIDE
CAS78617-12-6
Molecular FormulaC13H26O6
Molecular Weight278.34
InChIInChI=1/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13-/s3
InChIKey NIDYWHLDTIVRJT-SYDLEIBONA-N
Smiles[C@H]1(OCCCCCCC)[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O |&1:0,9,11,12,14,r|
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MassMS-IW-9747 heptyl beta-D-glucopyranoside C13H26O6 (Mass of molecular ion: 278)
Source Temperature: 190 °C Sample Temperature: 150 °C Direct, 75 eV
15.0 1.3 18.0 3.0 19.0 2.7 27.0 6.0 28.0 4.1 29.0 13.5 31.0 7.5 39.0 3.9 41.0 22.3 42.0 10.2 43.0 28.3 44.0 4.7 45.0 5.7 47.0 1.5 53.0 1.4 54.0 1.6 55.0 16.6 56.0 18.6 57.0 100.0 58.0 4.7 59.0 1.0 60.0 77.6 61.0 7.6 68.0 2.3 69.0 13.6 70.0 17.2 71.0 13.8 72.0 2.4 73.0 47.6 74.0 29.7 75.0 2.1 81.0 1.0 83.0 1.5 85.0 6.4 86.0 2.7 87.0 5.5 89.0 1.8 91.0 3.0 97.0 6.5 98.0 12.3 99.0 21.6 100.0 1.7 101.0 1.7 102.0 1.1 103.0 1.0 116.0 5.4 127.0 2.0 131.0 3.4 144.0 6.0 145.0 11.0 146.0 1.0 158.0 1.3 163.0 1.6
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C13 H26 O6 0.042 g : 0.5 ml DMSO-d6 heptyl beta-D-glucopyranoside 
Assign. Shift(ppm)
A 4.91 B 4.47 C 4.092 D *1 3.751 E *2 3.658 F *2 3.43 G *1 3.400 J 3.124 K 3.07 L 3.03 M 2.931 N 1.511 P 1.30 to 1.25 Q 0.863 ASSIGNED BY H-H COSY AND ADDITION OF D2O. J(C,M)=7.8HZ J(D,G)=-9.5HZ J(D,N)=J(G,N)=6.8HZ J(E,F)=-11.7HZ J(J,L)=J(J,M)=8.6HZ J(K,L)=9.3HZ J(E,K)=5.7HZ J(F,K)=1.7HZ
Hz ppm Int.1967.65 4.924 175 1784.67 4.466 90 1639.40 4.103 370 1631.59 4.083 385 1511.11 3.782 73 1504.27 3.764 168 1501.59 3.758 100 1497.44 3.747 97 1494.75 3.741 190 1487.92 3.724 86 1468.26 3.674 90 1456.79 3.646 114 1377.69 3.448 87 1374.15 3.439 81 1370.97 3.431 139 1364.14 3.414 239 1361.45 3.407 135 1357.30 3.397 115 1354.61 3.390 175 1347.53 3.372 240 1257.08 3.146 62 1248.78 3.125 150 1240.23 3.104 123 1235.84 3.093 65 1234.13 3.089 58 1230.10 3.078 53 1226.20 3.069 159 1224.73 3.065 178 1220.58 3.055 348 1212.52 3.034 131 1203.25 3.011 39 1179.44 2.952 94 1171.14 2.931 150 1162.84 2.910 74 618.29 1.548 40 611.82 1.531 130 604.98 1.514 203 597.78 1.496 164 590.94 1.479 60 520.87 1.304 224 512.94 1.284 389 509.03 1.274 559 506.47 1.268 582 503.17 1.260 625 352.17 0.882 304 345.46 0.865 1000 338.50 0.847 352
in DMSO-d6
