PTH-ISOLEUCINE(5066-94-4) IR1
Product NamePTH-ISOLEUCINE
CAS5066-94-4
Molecular FormulaC13H16N2OS
Molecular Weight248.34
InChIInChI=1S/C13H16N2OS/c1-3-9(2)11-12(16)15(13(17)14-11)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,17)
InChIKey NMRFWXLNHGJLIU-UHFFFAOYSA-N
SmilesC1(=S)NC(C(C)CC)C(=O)N1C1=CC=CC=C1
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C13 H16 N2 O S 0.036 g : 0.5 ml DMSO-d6 5-sec-butyl-3-phenyl-2-thioxo-4-imidazolidone 
Assign. Shift(ppm)
A 10.6 B 7.488 C 7.438 D 7.237 E 4.417 F 1.933 G *1 1.54 J *1 1.45 G *1 1.34 J *1 1.28 L 1.009 M 0.931 M 0.894 L 0.857 MIXTURE OF OPTICAL ISOMERS
Hz ppm Int.4237.92 10.605 246 4232.61 10.591 235 3003.01 7.515 144 3001.73 7.511 234 3000.82 7.509 224 2998.99 7.505 108 2994.41 7.493 701 2993.67 7.491 625 2992.21 7.488 337 2987.08 7.475 560 2986.35 7.473 651 2983.60 7.466 101 2979.94 7.457 162 2978.47 7.453 356 2977.19 7.450 391 2975.91 7.447 194 2973.71 7.441 114 2971.33 7.435 306 2970.23 7.433 305 2968.40 7.428 87 2967.11 7.425 74 2965.28 7.420 68 2964.00 7.417 123 2962.72 7.414 113 2961.44 7.411 49 2897.88 7.252 460 2896.59 7.248 855 2895.13 7.245 647 2893.11 7.240 167 2891.10 7.235 256 2889.63 7.231 583 2889.09 7.230 529 2888.35 7.228 692 2884.51 7.218 67 1778.55 4.451 214 1777.26 4.448 231 1775.62 4.443 229 1774.15 4.440 209 1757.67 4.399 229 1756.38 4.395 239 1754.19 4.390 241 1752.90 4.387 225 791.46 1.981 37 786.70 1.969 80 783.04 1.960 99 779.37 1.951 132 776.08 1.942 132 772.23 1.933 126 770.40 1.928 105 769.12 1.925 102 767.10 1.920 69 765.45 1.916 64 763.99 1.912 46 763.62 1.911 45 762.34 1.908 50 628.81 1.574 50 621.85 1.556 80 615.07 1.540 107 607.93 1.522 105 600.97 1.504 78 594.74 1.489 57 589.43 1.475 62 587.23 1.470 59 581.37 1.455 95 575.88 1.441 74 573.68 1.436 81 568.55 1.423 68 566.35 1.418 31 552.06 1.382 67 544.37 1.363 99 536.68 1.343 87 530.82 1.329 84 527.52 1.320 80 522.94 1.309 66 520.01 1.302 91 518.73 1.298 80 513.97 1.287 68 512.68 1.283 63 511.22 1.280 80 506.46 1.268 63 504.99 1.264 59 497.66 1.246 49 406.81 1.018 837 399.85 1.001 808 379.52 0.950 439 372.19 0.932 928 364.87 0.913 831 357.54 0.895 1000 350.03 0.876 433 345.82 0.866 909 339.04 0.849 869
in DMSO-d6
KBr disc
