N-Acetyl-L-histidine(2497-02-1) IR2
Product NameN-Acetyl-L-histidine
CAS2497-02-1
Molecular FormulaC8H11N3O3
Molecular Weight197.19
InChIInChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1
InChIKey KBOJOGQFRVVWBH-ZETCQYMHSA-N
SmilesC(O)(=O)[C@H](CC1N=CNC=1)NC(C)=O
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MassMS-NW-2291 N(alpha)-acetyl-L-histidine C8H11N3O3 H2O (Mass of molecular ion: 197)
Source Temperature: 220 °C Sample Temperature: 160 °C Direct, 75 eV
14.0 1.8 15.0 8.8 17.0 3.2 18.0 15.0 26.0 3.1 27.0 6.2 28.0 31.0 29.0 2.4 30.0 4.0 37.0 1.1 38.0 2.9 39.0 7.7 40.0 5.0 41.0 8.3 42.0 6.5 43.0 48.0 44.0 7.4 45.0 3.2 51.0 1.4 52.0 5.1 53.0 4.2 54.0 20.5 55.0 8.9 56.0 6.1 57.0 2.0 60.0 9.0 64.0 1.0 65.0 1.7 66.0 3.6 67.0 2.4 68.0 4.5 69.0 4.7 74.0 5.6 79.0 1.8 80.0 1.8 81.0 100.0 82.0 76.5 83.0 18.3 84.0 1.3 92.0 1.7 93.0 13.0 94.0 54.5 95.0 7.0 106.0 1.3 107.0 1.9 108.0 3.8 109.0 10.7 110.0 87.8 111.0 6.1 120.0 15.6 121.0 4.7 133.0 6.5 134.0 3.7 135.0 1.8 136.0 3.4 137.0 3.3 138.0 32.2 139.0 5.5 151.0 5.7 152.0 16.0 153.0 10.3 154.0 4.2 179.0 4.8 197.0 26.2 198.0 2.6
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C8 H11 N3 O3 0.038 g : 0.5 ml DMSO-d6 N(alpha)-acetyl-L-histidine 
Assign. Shift(ppm)
A 8.12 B 7.742 C 7.4 D 6.875 E 4.407 F *1 2.977 G *1 2.851 J 1.818
Hz ppm Int.3250.37 8.134 113 3242.43 8.114 115 3093.99 7.742 215 2948.97 7.379 33 2747.56 6.875 200 1771.61 4.433 34 1766.36 4.420 46 1763.31 4.413 71 1758.42 4.400 70 1755.37 4.393 49 1750.24 4.380 36 1200.93 3.005 45 1196.17 2.994 47 1186.16 2.968 75 1181.27 2.956 70 1149.05 2.876 72 1140.50 2.854 74 1134.16 2.838 48 1125.61 2.817 45 726.68 1.819 1000
in DMSO-d6
KBr disc
nujol mull
