N-ACETYL-L-TYROSINE ETHYL ESTER(840-97-1) MS
Product NameN-ACETYL-L-TYROSINE ETHYL ESTER
CAS840-97-1
Molecular FormulaC13H17NO4
Molecular Weight251.28
InChIInChI=1S/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)/t12-/m0/s1
InChIKey SKAWDTAMLOJQNK-LBPRGKRZSA-N
SmilesC(OCC)(=O)[C@H](CC1=CC=C(O)C=C1)NC(C)=O
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MassMS-NW-2342 N-acetyl-L-tyrosine ethyl ester C13H17NO4 H2O (Mass of molecular ion: 251)
Source Temperature: 240 °C Sample Temperature: 160 °C Direct, 75 eV
15.0 3.2 18.0 1.1 27.0 3.5 28.0 5.2 29.0 4.4 31.0 1.2 39.0 2.8 42.0 1.1 43.0 29.4 46.0 1.3 51.0 2.5 52.0 1.4 53.0 2.0 55.0 1.2 57.0 1.5 60.0 6.4 63.0 1.0 65.0 2.1 74.0 7.6 77.0 9.0 78.0 2.4 79.0 2.0 88.0 1.7 91.0 7.0 94.0 1.0 99.0 6.5 102.0 14.2 103.0 2.5 106.0 1.1 107.0 100.0 108.0 10.1 118.0 2.2 119.0 3.2 120.0 14.7 121.0 1.6 133.0 1.4 134.0 2.0 135.0 5.0 136.0 20.5 137.0 2.0 145.0 1.0 147.0 20.6 148.0 3.1 164.0 5.8 177.0 2.3 178.0 14.9 179.0 1.7 192.0 68.3 193.0 8.4 251.0 1.1
90 MHz at 50C
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1H NMR 89.56 MHz C13 H17 N O4 saturated in CDCl3 at 50C N-acetyl-L-tyrosine ethyl ester 
Assign. Shift(ppm)
A 6.93 B 6.74 C 6.13 D 4.81 E 4.164 F 3.00 G 1.959 J 1.243 J(C,D)=8.0HZ
Hz ppm Int.627.06 7.002 111 625.00 6.979 61 620.63 6.930 83 618.31 6.904 258 608.75 6.798 74 606.38 6.771 321 604.00 6.745 89 600.00 6.700 66 597.69 6.674 135 434.31 4.850 68 428.25 4.782 46 426.25 4.760 58 384.00 4.288 66 376.88 4.209 215 369.69 4.128 229 362.56 4.049 78 273.13 3.050 127 272.44 3.042 124 269.75 3.012 41 267.44 2.987 116 265.94 2.970 107 175.50 1.960 1000 118.25 1.321 262 111.19 1.242 558 104.00 1.162 231
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
