Product NameDL-ALANYL-L-PHENYLALANINE
Molecular FormulaC12H16N2O3
Molecular Weight236.27
InChIInChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8?,10-/m0/s1
InChIKey OMNVYXHOSHNURL-HTLJXXAVSA-N
SmilesC1(C=CC=CC=1)C[C@@H](C(=O)O)NC(=O)C(N)C
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MassMS-NW-2042 DL-alanyl-L-phenylalanine C12H16N2O3 (Mass of molecular ion: 236)
Source Temperature: 210 °C Sample Temperature: 200 °C Direct, 75 eV
18.0 4.2 27.0 1.5 28.0 5.4 39.0 2.0 41.0 1.1 42.0 3.2 43.0 2.2 44.0 100.0 45.0 3.0 51.0 1.8 63.0 1.0 65.0 3.3 71.0 1.3 74.0 1.5 77.0 2.1 78.0 1.0 91.0 31.6 92.0 5.0 99.0 5.8 103.0 1.9 104.0 1.6 117.0 1.0 118.0 1.5 119.0 1.7 120.0 4.7 127.0 3.5 131.0 1.1 147.0 1.6 148.0 2.1 175.0 1.8 193.0 4.1 218.0 6.7
400 MHz in D2O
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1H NMR 399.65 MHz C12 H16 N2 O3 0.042 g : 0.5 ml D2O DL-alanyl-L-phenylalanine 
Assign. Shift(ppm)
A 7.36 B 7.29 C 4.537 C 4.457 D 3.977 E *1 3.284 E *1 3.201 F *1 2.988 F *1 2.902 G 1.492 G 1.222 MIXTURE OF CONFORMERS
Hz ppm Int.2955.08 7.395 187 2947.63 7.376 508 2940.80 7.359 720 2935.18 7.345 486 2934.69 7.344 479 2926.39 7.323 257 2925.42 7.320 263 2919.80 7.306 1000 2914.18 7.292 916 2912.35 7.288 879 2906.98 7.274 485 1820.80 4.556 158 1816.04 4.545 177 1810.91 4.532 184 1806.27 4.520 165 1788.45 4.476 156 1783.20 4.462 179 1779.66 4.454 190 1774.29 4.440 160 1604.25 4.015 78 1601.07 4.007 40 1597.29 3.997 266 1589.84 3.979 370 1582.40 3.960 262 1578.49 3.950 47 1575.32 3.942 76 1322.39 3.309 139 1317.87 3.298 142 1308.47 3.275 168 1303.83 3.263 163 1289.79 3.228 131 1284.42 3.214 131 1275.76 3.193 172 1270.51 3.180 162 1204.83 3.015 177 1195.92 2.993 176 1190.80 2.980 138 1182.01 2.958 129 1171.14 2.931 176 1161.38 2.906 177 1157.23 2.896 154 1147.34 2.871 143 599.73 1.501 895 592.65 1.483 883 491.82 1.231 896 484.74 1.213 881
KBr disc
nujol mull
