N-Acetyl-L-leucine(1188-21-2) 13C NMR
Product NameN-Acetyl-L-leucine
CAS1188-21-2
Molecular FormulaC8H15NO3
Molecular Weight173.21
InChIInChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
InChIKey WXNXCEHXYPACJF-ZETCQYMHSA-N
SmilesC(O)(=O)[C@H](CC(C)C)NC(C)=O
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MassMS-NW-2004 N-acetyl-L-leucine C8H15NO3 (Mass of molecular ion: 173)
Source Temperature: 200 °C Sample Temperature: 200 °C Direct, 75 eV
14.0 1.0 15.0 8.2 17.0 1.2 18.0 6.2 26.0 1.0 27.0 9.8 28.0 11.3 29.0 7.1 30.0 32.4 39.0 6.6 40.0 2.4 41.0 17.1 42.0 9.6 43.0 63.4 44.0 41.0 45.0 1.6 46.0 1.2 53.0 1.7 55.0 2.9 56.0 2.8 57.0 11.0 59.0 1.9 60.0 11.4 67.0 1.5 68.0 5.6 69.0 3.7 70.0 12.6 71.0 4.0 72.0 2.2 73.0 1.7 74.0 19.1 75.0 4.5 84.0 3.4 85.0 10.0 86.0 100.0 87.0 6.0 88.0 5.5 96.0 2.6 99.0 29.0 100.0 1.6 112.0 5.8 113.0 1.8 114.0 2.4 116.0 3.7 117.0 25.5 118.0 1.2 127.0 1.0 128.0 37.9 129.0 5.0 130.0 3.8 173.0 1.5
90 MHz in DMSO-d6
400 MHz in DMSO-d6
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1H NMR 89.56 MHz C8 H15 N O3 0.040 g : 0.5 ml DMSO-d6 N-acetyl-L-leucine 
Assign. Shift(ppm)
A 12.42 B 8.05 C 4.208 D 1.838 E 1.76 to 1.27 F *1 0.889 G *1 0.850 J(B,C)=7.8HZ.
Hz ppm Int.725.04 8.096 43 717.18 8.008 46 380.42 4.248 44 373.24 4.168 45 164.58 1.838 1000 147.57 1.648 23 141.85 1.584 33 139.11 1.554 108 135.61 1.515 61 135.27 1.511 60 132.02 1.475 114 126.38 1.412 36 124.67 1.393 27 82.80 0.925 257 80.41 0.898 92 78.44 0.876 322 76.82 0.858 295 72.55 0.811 222
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1H NMR 399.65 MHz C8 H15 N O3 0.044 g : 0.5 ml DMSO-d6 N-acetyl-L-leucine Assign. Shift(ppm)
A 12.5 B 8.09 C 4.202 D 1.839 E 1.628 F *1 1.49 G *1 1.48 J *2 0.892 K *2 0.842 J(B,C)=7.9HZ. F AND G WERE CONFIRMED BY LAOCN PRPGRAM.
Hz ppm Int.3235.45 8.096 62 3227.58 8.077 63 1690.81 4.231 31 1684.77 4.216 38 1682.93 4.212 42 1681.83 4.209 43 1676.52 4.195 46 1675.97 4.194 47 1673.96 4.189 36 1667.91 4.174 32 735.23 1.840 1000 650.06 1.627 32 643.83 1.611 31 603.72 1.511 67 600.42 1.503 73 598.22 1.497 61 594.38 1.488 116 591.63 1.481 61 588.88 1.474 59 585.95 1.467 57 359.92 0.901 403 353.33 0.885 392 340.14 0.852 405 333.55 0.835 396
DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
