L-Alanyl-L-Glutamine(39537-23-0) IR2
Product NameL-Alanyl-L-Glutamine
CAS39537-23-0
Molecular FormulaC8H15N3O4
Molecular Weight217.22
InChIInChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1
InChIKey HJCMDXDYPOUFDY-WHFBIAKZSA-N
SmilesC(O)(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N
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MassMS2016-05306CW L-alanyl-L-glutamine C8H15N3O4 (Mass of molecular ion: 217)
Source Temperature: 250 °C Sample Temperature: 25 °C Direct, 70 eV
15.0 6.2 16.0 5.0 17.0 7.0 18.0 21.0 26.0 2.0 27.0 10.2 28.0 31.1 29.0 3.9 30.0 3.6 32.0 1.4 39.0 3.6 40.0 1.7 41.0 15.2 42.0 14.8 43.0 6.9 44.0 100.0 45.0 3.4 54.0 4.6 55.0 10.4 56.0 14.1 57.0 3.7 59.0 17.0 68.0 2.0 69.0 2.6 70.0 4.4 71.0 1.9 72.0 4.3 73.0 6.9 82.0 2.5 83.0 5.3 84.0 36.3 85.0 12.4 86.0 1.2 97.0 3.6 98.0 2.2 99.0 3.5 100.0 1.4 101.0 2.1 109.0 2.0 110.0 1.0 111.0 3.6 112.0 3.7 113.0 7.8 126.0 5.6 127.0 1.7 128.0 3.2 138.0 1.7 139.0 2.9 140.0 5.0 141.0 3.3 154.0 6.2 155.0 1.1 156.0 1.3 181.0 1.2 182.0 40.8 183.0 4.5 199.0 1.9
400 MHz in D2O
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1H NMR 399.65 MHz C8 H15 N3 O4 0.043 g : 0.5 ml D2O L-alanyl-L-glutamine 
Assign. Shift(ppm)
A 4.185 B 4.121 C 2.342 D *1 2.133 E *1 1.978 F 1.567
Hz ppm Int.1679.57 4.203 127 1674.44 4.190 145 1671.14 4.182 154 1666.02 4.169 132 1657.84 4.149 85 1650.63 4.131 300 1643.55 4.113 309 1636.47 4.095 86 944.46 2.364 194 936.52 2.344 477 928.83 2.325 269 869.75 2.177 38 864.62 2.164 42 862.30 2.158 49 861.33 2.156 41 857.18 2.145 61 855.96 2.142 90 853.88 2.137 39 850.71 2.129 59 848.02 2.122 107 842.77 2.109 92 839.84 2.102 43 834.72 2.089 38 808.23 2.023 49 800.17 2.003 98 794.19 1.988 57 792.72 1.984 109 786.62 1.969 86 784.67 1.964 59 778.32 1.948 77 630.00 1.577 1000 622.92 1.559 979
in D2O
KBr disc
nujol mull
