Fmoc-Ile-OH(71989-23-6) IR2
Product NameFmoc-Ile-OH
CAS71989-23-6
Molecular FormulaC21H23NO4
Molecular Weight353.41
InChIInChI=1S/C21H23NO4/c1-3-13(2)19(20(23)24)22-21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,19-/m0/s1
InChIKey QXVFEIPAZSXRGM-DJJJIMSYSA-N
SmilesC(O)(=O)[C@H]([C@@H](C)CC)NC(OCC1C2=C(C=CC=C2)C2=C1C=CC=C2)=O
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MassMS-IW-2647 N-((9-fluorenyl)methoxycarbonyl)-L-isoleucine C21H23NO4 (Mass of molecular ion: 353)
Source Temperature: 180 °C Sample Temperature: 170 °C Direct, 75 eV
17.0 2.3 18.0 12.0 27.0 3.3 28.0 6.5 29.0 15.2 30.0 1.3 39.0 4.2 41.0 15.8 42.0 1.3 43.0 1.9 44.0 2.3 51.0 1.2 55.0 2.6 56.0 2.1 57.0 21.0 58.0 1.0 62.0 1.0 63.0 2.7 69.0 1.7 69.5 1.5 70.0 1.6 73.0 4.3 74.0 2.3 75.0 2.5 76.0 2.4 81.5 1.2 82.0 1.3 82.5 2.0 83.0 4.1 86.0 2.2 87.0 1.7 88.0 2.4 89.0 2.8 101.0 50.7 102.0 2.3 113.0 1.1 115.0 3.0 139.0 5.3 150.0 1.3 151.0 2.2 152.0 3.2 162.0 1.4 163.0 11.2 164.0 10.2 165.0 100.0 166.0 74.9 167.0 10.6 176.0 4.7 177.0 3.9 178.0 65.9 179.0 13.8 180.0 1.6 196.0 30.8 197.0 4.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C21 H23 N O4 0.044 g : 0.5 ml CDCl3 N-((9-fluorenyl)methoxycarbonyl)-L-isoleucine 
Assign. Shift(ppm)
A 10.7 B 7.74 C 7.58 D 7.53 E 7.38 F 7.30 G 6.31 J 5.353 K 4.49 L 4.41 M 4.39 N 4.216 P 4.04 Q 1.96 R 1.79 S *1 1.45 T *1 1.20 U 0.967 V 0.930 W 0.87
Hz ppm Int.3099.36 7.756 589 3091.85 7.737 759 3036.72 7.599 336 3034.15 7.593 368 3029.57 7.581 420 3027.01 7.575 411 3020.60 7.559 82 3020.23 7.558 82 3014.19 7.543 130 3007.41 7.526 121 2957.77 7.401 269 2950.26 7.383 639 2942.94 7.364 472 2923.70 7.316 429 2916.38 7.298 701 2909.05 7.279 375 2523.67 6.315 49 2515.98 6.296 50 2515.61 6.295 50 2515.06 6.294 50 2144.15 5.366 243 2139.75 5.355 74 2135.17 5.343 256 1797.41 4.498 103 1797.05 4.497 102 1796.50 4.496 100 1791.92 4.484 120 1784.41 4.465 39 1783.31 4.463 37 1782.94 4.462 36 1782.39 4.460 35 1777.08 4.447 36 1776.35 4.445 37 1775.80 4.444 38 1765.91 4.419 650 1758.95 4.402 860 1750.71 4.381 203 1692.28 4.235 176 1685.13 4.217 322 1678.17 4.200 192 1670.30 4.180 41 1616.63 4.046 48 779.19 1.950 121 714.90 1.789 35 602.43 1.508 58 597.31 1.495 82 594.92 1.489 89 589.43 1.475 122 589.06 1.474 122 583.75 1.461 108 583.39 1.460 107 581.74 1.456 112 576.79 1.444 94 571.48 1.430 49 569.65 1.426 55 569.28 1.425 54 566.90 1.419 41 565.25 1.415 35 564.89 1.414 35 564.34 1.413 35 562.87 1.409 35 561.41 1.405 37 561.04 1.404 36 560.67 1.403 36 560.31 1.403 36 559.76 1.401 35 496.38 1.243 76 493.27 1.235 49 488.69 1.223 124 487.59 1.221 123 481.73 1.206 143 481.36 1.205 143 481.00 1.204 143 480.08 1.202 142 479.71 1.201 142 479.35 1.200 141 475.13 1.189 125 474.03 1.187 126 473.67 1.186 126 466.52 1.168 93 461.76 1.156 35 459.38 1.150 40 459.02 1.149 40 390.33 0.977 907 383.37 0.960 952 379.15 0.949 650 371.83 0.931 1000 364.50 0.913 496 358.46 0.897 137 351.13 0.879 293 350.76 0.878 293 347.47 0.870 275 344.35 0.862 299 336.84 0.843 112 336.48 0.842 112 336.11 0.842 111 335.74 0.841 110
in CDCl3
KBr disc
nujol mull
