N-Cbz-D-Alanine(26607-51-2) IR1
Product NameN-Cbz-D-Alanine
CAS26607-51-2
Molecular FormulaC11H13NO4
Molecular Weight223.23
InChIInChI=1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)/t8-/m1/s1
InChIKey TYRGLVWXHJRKMT-MRVPVSSYSA-N
SmilesC(O)(=O)[C@@H](C)NC(OCC1=CC=CC=C1)=O
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MassMS-NW-2492 N-benzyloxycarbonyl-D-alanine C11H13NO4 (Mass of molecular ion: 223)
Source Temperature: 200 °C Sample Temperature: 170 °C Direct, 75 eV
14.0 1.3 15.0 5.1 17.0 1.9 18.0 9.9 26.0 4.4 27.0 9.6 28.0 42.6 29.0 5.1 31.0 2.4 37.0 1.5 38.0 3.4 39.0 11.0 40.0 5.4 41.0 8.5 42.0 14.6 43.0 43.8 44.0 13.9 45.0 1.5 50.0 7.6 51.0 18.8 52.0 5.4 53.0 4.3 53.5 1.3 54.0 1.3 55.0 1.6 56.0 1.2 62.0 2.0 63.0 4.5 64.0 1.3 65.0 8.8 70.0 4.1 71.0 2.9 74.0 2.4 75.0 1.4 76.0 1.3 77.0 41.4 78.0 10.4 79.0 90.3 80.0 9.0 88.0 2.0 89.0 6.3 90.0 8.6 91.0 43.1 92.0 4.8 105.0 5.7 106.0 3.6 107.0 61.4 108.0 100.0 109.0 7.3 115.0 2.9 134.0 1.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C11 H13 N O4 0.046 g : 0.5 ml CDCl3 N-benzyloxycarbonyl-D-alanine 
Assign. Shift(ppm)
A 10.9 B 7.32 C 6.9 C 5.48 D 5.15 D 5.105 E 4.145 E 4.292 F 1.438 MIXTURE OF ROTATIONAL ISOMERS.
Hz ppm Int.4341.96 10.865 34 2944.58 7.368 43 2942.94 7.364 53 2941.29 7.360 53 2935.43 7.346 314 2933.96 7.342 346 2930.48 7.333 1000 2925.54 7.321 243 2921.87 7.312 106 2921.51 7.311 106 2917.11 7.300 84 2911.61 7.286 37 2191.95 5.485 52 2188.47 5.476 33 2187.37 5.474 34 2184.44 5.466 52 2058.43 5.151 78 2058.06 5.150 77 2057.51 5.149 78 2057.14 5.148 77 2056.59 5.146 77 2055.68 5.144 79 2055.31 5.143 80 2050.37 5.131 33 2050.00 5.130 33 2049.63 5.129 34 2042.67 5.112 170 2037.91 5.100 137 1771.22 4.432 39 1763.53 4.413 56 1756.75 4.396 39 1756.38 4.395 39 578.44 1.448 820 571.11 1.430 779
KBr disc
4880 A,200 M,powder
