Boc-L-aspartic acid 4-benzyl ester(7536-58-5) IR1
Product NameBoc-L-aspartic acid 4-benzyl ester
CAS7536-58-5
Molecular FormulaC16H21NO6
Molecular Weight323.34
InChIInChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1
InChIKey SOHLZANWVLCPHK-LBPRGKRZSA-N
SmilesC(O)(=O)[C@H](CC(OCC1=CC=CC=C1)=O)NC(OC(C)(C)C)=O
-
MassMS2015-05141CW N-tert-butoxycarbonyl-L-aspartic acid beta-benzyl ester C16H21NO6 (Mass of molecular ion: 323)
Source Temperature: 250 °C Sample Temperature: 20 °C Direct, 70 eV
27.0 1.1 28.0 1.4 29.0 2.7 39.0 2.8 41.0 7.8 42.0 1.0 43.0 3.9 44.0 2.7 51.0 1.4 55.0 1.0 56.0 2.5 57.0 41.8 58.0 1.9 59.0 5.0 65.0 5.1 70.0 2.6 74.0 1.4 77.0 2.7 79.0 3.3 87.0 1.3 88.0 4.3 89.0 6.5 90.0 4.0 91.0 100.0 92.0 8.6 105.0 1.2 107.0 13.3 108.0 21.7 109.0 1.7 114.0 1.6 132.0 11.2 133.0 2.6 160.0 3.3 162.0 3.0 178.0 30.4 179.0 3.5 222.0 9.4 223.0 6.3 224.0 1.6 267.0 10.8 268.0 1.9 278.0 1.9
in DMSO-d6
400 MHz in CDCl3
-
-
1H NMR 399.65 MHz C16 H21 N O6 0.038 g : 0.5 ml CDCl3 N-tert-butoxycarbonyl-L-aspartic acid beta-benzyl ester 
Assign. Shift(ppm)
A 10.3 B 7.34 C 5.564 D *1 5.147 E *1 5.129 F 4.640 G *2 3.079 J *2 2.904 K 1.441
Hz ppm Int.2941.89 7.362 35 2940.22 7.357 53 2938.69 7.354 46 2934.88 7.344 207 2932.43 7.338 264 2928.16 7.327 56 2925.42 7.320 45 2924.96 7.319 44 2055.36 5.143 105 2051.54 5.134 137 2039.18 5.103 21 1168.67 2.925 34 1163.79 2.913 35 576.17 1.442 1000
in CDCl3
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
