BIS(2,4-DINITROPHENYL)-L-HISTIDINE(3129-33-7) IR1
Product NameBIS(2,4-DINITROPHENYL)-L-HISTIDINE
CAS3129-33-7
Molecular FormulaC18H13N7O10
Molecular Weight487.34
InChIInChI=1S/C18H13N7O10/c26-18(27)14(20-13-3-1-11(22(28)29)6-16(13)24(32)33)5-10-8-21(9-19-10)15-4-2-12(23(30)31)7-17(15)25(34)35/h1-4,6-9,14,20H,5H2,(H,26,27)/t14-/m0/s1
InChIKey WOZYZMUUGRWSLF-AWEZNQCLSA-N
SmilesC(O)(=O)[C@H](CC1N=CN(C2=CC=C([N+]([O-])=O)C=C2[N+]([O-])=O)C=1)NC1=CC=C([N+]([O-])=O)C=C1[N+]([O-])=O
400 MHz in DMSO-d6
-
1H NMR 399.65 MHz C18 H13 N7 O10 0.036 g : 0.5 ml DMSO-d6 N(alpha),N(tau)-bis(2,4-dinitrophenyl)-L-histidine 
Assign. Shift(ppm)
A 9.28 B *1 8.906 C *1 8.879 D 8.646 E 8.250 F 8.037 G 7.907 J 7.303 K 7.180 L 4.991 M 3.267 ASSIGNED BY C-H COSY
Hz ppm Int.3714.29 9.294 360 3706.51 9.275 378 3560.94 8.911 937 3558.35 8.904 957 3549.80 8.883 1000 3547.21 8.876 997 3541.26 8.861 38 3540.50 8.860 38 3461.30 8.661 488 3458.71 8.655 443 3455.96 8.648 58 3452.61 8.640 508 3450.01 8.633 493 3303.53 8.267 316 3300.93 8.260 307 3294.07 8.243 336 3291.47 8.236 325 3212.59 8.039 790 3211.36 8.036 782 3204.35 8.018 37 3203.58 8.016 34 3164.52 7.919 753 3160.55 7.909 56 3160.10 7.908 55 3159.64 7.907 56 3155.67 7.897 730 2919.31 7.305 709 2918.40 7.303 703 2911.22 7.285 35 2910.61 7.283 34 2874.45 7.193 543 2869.72 7.181 56 2864.53 7.168 509 2004.09 5.015 115 1998.75 5.002 253 1996.61 4.996 175 1991.27 4.983 258 1985.93 4.970 117 1319.12 3.301 57 1318.36 3.299 59 1308.29 3.274 622 1303.10 3.261 622 1295.32 3.242 75
in CDCl3
KBr disc
