Trimethoprim(738-70-5) IR2
Product NameTrimethoprim
CAS738-70-5
Molecular FormulaC14H18N4O3
Molecular Weight290.32
InChIInChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
InChIKey IEDVJHCEMCRBQM-UHFFFAOYSA-N
SmilesC1(N)=NC=C(CC2=CC(OC)=C(OC)C(OC)=C2)C(N)=N1
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MassMS-IW-3436 5-(3,4,5-trimethoxybenzyl)-2,4-pyrimidinediamine C14H18N4O3 (Mass of molecular ion: 290)
Source Temperature: 180 °C Sample Temperature: 160 °C Direct, 75 eV
28.0 1.1 39.0 1.2 43.0 2.9 51.0 1.0 52.0 1.0 53.0 1.4 54.0 1.1 65.0 1.0 66.0 1.0 77.0 1.4 79.0 1.0 80.0 1.1 81.0 4.6 92.0 1.3 93.0 1.0 95.0 1.5 102.0 1.2 105.0 1.1 119.0 1.4 121.0 1.0 122.0 1.9 123.0 10.0 124.0 1.4 129.0 1.3 129.5 1.5 130.0 1.3 145.0 4.0 146.0 1.2 147.0 2.0 148.0 1.1 160.0 1.0 161.0 1.6 171.0 1.0 172.0 1.7 173.0 1.8 174.0 1.0 184.0 1.4 185.0 1.4 187.0 1.3 188.0 1.0 189.0 3.9 190.0 1.0 200.0 5.7 201.0 3.1 212.0 1.2 213.0 1.3 215.0 3.9 216.0 2.4 217.0 2.8 227.0 1.5 228.0 3.0 229.0 1.7 230.0 1.0 231.0 2.0 232.0 1.8 233.0 1.4 242.0 1.7 243.0 12.7 244.0 3.9 245.0 1.7 247.0 1.3 257.0 2.4 258.0 2.4 259.0 27.2 260.0 5.2 275.0 26.1 276.0 4.4 289.0 5.3 290.0 100.0 291.0 16.7 292.0 1.9
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C14 H18 N4 O3 0.035 g : 0.5 ml DMSO-d6 5-(3,4,5-trimethoxybenzyl)-2,4-pyrimidinediamine 
Assign. Shift(ppm)
A 7.529 B 6.559 C *1 6.14 D *1 5.76 E 3.725 F 3.620 G 3.533
Hz ppm Int.3009.03 7.530 149 2621.34 6.560 318 2452.15 6.136 80 2301.39 5.759 125 1488.65 3.725 1000 1446.78 3.621 711 1411.99 3.534 166
in DMSO-d6
KBr disc
nujol mull
