Tegafur(17902-23-7) MS
Product NameTegafur
CAS17902-23-7
Molecular FormulaC8H9FN2O3
Molecular Weight200.17
InChIInChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)
InChIKey WFWLQNSHRPWKFK-UHFFFAOYSA-N
SmilesC1(=O)N(C2CCCO2)C=C(F)C(=O)N1
-
MassMS-NW-6927 5-fluoro-1-(tetrahydro-2-furyl)-2,4(1H,3H)-pyrimidinedione C8H9FN2O3 (Mass of molecular ion: 200)
Source Temperature: 200 °C Sample Temperature: 110 °C Direct, 75 eV
15.0 1.2 26.0 1.1 27.0 10.0 28.0 6.1 29.0 5.2 31.0 4.9 38.0 1.4 39.0 10.5 40.0 2.3 41.0 22.4 42.0 5.6 43.0 50.6 44.0 5.9 45.0 1.0 51.0 1.5 52.0 1.0 53.0 1.3 54.0 1.4 57.0 1.2 58.0 5.6 59.0 1.9 60.0 2.7 69.0 2.0 70.0 4.9 71.0 100.0 72.0 5.8 87.0 6.0 88.0 1.5 98.0 1.9 99.0 1.9 114.0 1.6 127.0 2.4 130.0 4.4 131.0 1.5 200.0 11.9 201.0 1.3
400 MHz in DMSO-d6
-
1H NMR 399.65 MHz C8 H9 F N2 O3 0.040 g : 0.5 ml DMSO-d6 5-fluoro-1-(tetrahydro-2-furyl)-2,4(1H,3H)-pyrimidinedione 
Assign. Shift(ppm)
A 11.8 B 7.870 C 5.912 D *1 4.228 E *1 3.801 F 2.228 G 2.02 J 1.94 ASSIGNED BY C-H COSY
Hz ppm Int.4717.09 11.804 230 3149.18 7.880 979 3145.52 7.871 46 3142.04 7.862 1000 2368.71 5.927 195 2367.06 5.923 220 2365.41 5.919 238 2363.76 5.915 239 2362.30 5.911 246 2360.65 5.907 233 2358.64 5.902 219 2356.99 5.898 204 1699.42 4.253 149 1693.74 4.239 187 1692.64 4.236 247 1691.73 4.234 219 1686.05 4.219 228 1684.58 4.216 204 1678.90 4.201 119 1529.81 3.828 177 1522.48 3.810 449 1514.60 3.790 360 1507.46 3.772 132 888.36 2.223 195 881.76 2.207 192 813.81 2.037 161 809.96 2.027 168 807.40 2.021 175 803.73 2.012 176 781.02 1.955 293 777.91 1.947 194 776.44 1.943 195 773.51 1.936 347 770.95 1.930 239 768.57 1.924 181 766.19 1.918 256 763.99 1.912 166 763.07 1.910 180
in CDCl3
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
