D-ETHIONINE(535-32-0) IR2
Product NameD-ETHIONINE
CAS535-32-0
Molecular FormulaC6H13NO2S
Molecular Weight163.24
InChIInChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1
InChIKey GGLZPLKKBSSKCX-RXMQYKEDSA-N
SmilesC(O)(=O)[C@@H](CCSCC)N
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MassMS-NW-0469 S-ethyl-D-homocysteine C6H13NO2S (Mass of molecular ion: 163)
Source Temperature: 230 °C Sample Temperature: 190 °C Direct, 75 eV
18.0 1.9 26.0 1.8 27.0 12.5 28.0 24.8 29.0 17.3 30.0 8.2 35.0 3.6 39.0 2.6 41.0 7.5 42.0 11.0 43.0 10.3 44.0 5.0 45.0 8.4 46.0 5.1 47.0 24.6 48.0 1.4 49.0 1.2 54.0 5.1 55.0 44.6 56.0 53.7 57.0 11.9 58.0 6.2 59.0 4.7 60.0 3.7 61.0 31.6 62.0 5.4 63.0 1.7 67.0 2.2 68.0 1.2 69.0 3.0 70.0 2.9 71.0 1.7 73.0 3.8 74.0 45.1 75.0 100.0 76.0 5.7 77.0 4.0 81.0 1.7 82.0 1.6 83.0 36.1 84.0 3.1 85.0 1.5 86.0 3.2 87.0 2.5 88.0 12.9 89.0 25.3 90.0 3.4 91.0 2.4 95.0 1.3 96.0 1.3 97.0 1.9 98.0 1.4 99.0 1.8 100.0 2.5 101.0 39.2 102.0 3.3 103.0 7.7 111.0 1.1 116.0 30.1 117.0 3.8 118.0 16.4 119.0 1.3 128.0 4.6 129.0 1.2 134.0 3.8 145.0 25.9 146.0 6.6 147.0 1.7 163.0 34.4 164.0 2.8 165.0 1.8
400 MHz in D2O
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1H NMR 399.65 MHz C6 H13 N O2 S saturated in D2O S-ethyl-D-homocysteine 
Assign. Shift(ppm)
B 3.857 C 2.682 D 2.617 E *1 2.18 F *1 2.12 G 1.244 SOLVENT PEAK REMOVED J(E,F)=-14.7HZ J(B,E)=5.6HZ J(B,F)=7.0HZ
Hz ppm Int.1547.73 3.873 137 1542.11 3.859 173 1540.77 3.856 169 1535.28 3.842 143 1079.96 2.703 174 1071.90 2.683 346 1064.58 2.664 209 1057.01 2.645 157 1049.56 2.627 460 1042.11 2.608 468 1034.79 2.590 159 878.91 2.200 71 872.92 2.185 70 871.09 2.180 91 865.48 2.166 92 863.40 2.161 102 856.32 2.143 136 848.75 2.124 140 841.55 2.106 86 834.23 2.088 39 833.86 2.087 40 504.52 1.263 498 497.19 1.245 1000 489.75 1.226 474
in D2O
KBr disc
nujol mull
