3'-ACETYLTHYMIDINE(21090-30-2) MS
Product Name3'-ACETYLTHYMIDINE
CAS21090-30-2
Molecular FormulaC12H16N2O6
Molecular Weight284.27
InChIInChI=1S/C12H16N2O6/c1-6-4-14(12(18)13-11(6)17)10-3-8(19-7(2)16)9(5-15)20-10/h4,8-10,15H,3,5H2,1-2H3,(H,13,17,18)/t8-,9+,10+/m0/s1
InChIKey IRFKBRPHBYCMQU-IVZWLZJFSA-N
SmilesOC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2=O)C[C@@H]1OC(=O)C
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MassMS-NW-6982 3'-O-acetylthymidine C12H16N2O6 (Mass of molecular ion: 284)
Source Temperature: 220 °C Sample Temperature: 170 °C Direct, 75 eV
15.0 3.9 18.0 2.9 26.0 1.1 27.0 6.4 28.0 7.4 29.0 3.6 31.0 6.4 39.0 6.9 40.0 3.3 41.0 9.3 42.0 4.0 43.0 61.4 44.0 4.2 45.0 2.1 52.0 1.4 53.0 3.4 54.0 7.2 55.0 13.1 56.0 1.8 57.0 2.2 61.0 5.5 67.0 1.8 68.0 5.6 69.0 97.2 70.0 7.8 71.0 4.1 73.0 1.9 80.0 2.9 81.0 7.8 82.0 3.6 83.0 4.5 84.0 1.4 91.0 1.0 94.0 1.1 97.0 1.8 98.0 4.9 99.0 100.0 100.0 6.1 109.0 1.3 110.0 5.4 115.0 1.2 122.0 2.5 126.0 22.0 127.0 9.2 138.0 1.0 150.0 6.9 153.0 3.6 159.0 23.5 160.0 2.0 181.0 1.8 182.0 1.9 193.0 5.6 253.0 1.2 284.0 2.7
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C12 H16 N2 O6 0.030 g : 0.5 ml DMSO-d6 3'-O-acetylthymidine 
Assign. Shift(ppm)
A 11.3 B 7.741 C 6.186 D 5.224 E 5.208 F 3.982 G 3.633 J 2.285 K 2.232 L 2.068 M 1.787
Hz ppm Int.4534.29 11.346 121 3094.41 7.743 145 3093.13 7.740 143 2479.71 6.205 51 2473.85 6.191 71 2471.10 6.184 56 2465.05 6.169 54 2091.03 5.233 66 2088.10 5.225 90 2085.35 5.218 72 2082.79 5.212 167 2077.66 5.199 59 1596.11 3.994 31 1592.82 3.986 80 1590.80 3.981 80 1587.50 3.973 35 1456.54 3.645 97 1453.06 3.636 112 1451.41 3.632 117 1447.75 3.623 93 915.10 2.290 47 909.24 2.276 37 906.49 2.269 43 899.71 2.252 58 897.52 2.246 48 893.49 2.236 46 891.47 2.231 52 826.81 2.069 1000 714.90 1.789 493 713.98 1.787 485
in DMSO-d6
KBr disc
nujol mull
