3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
-2.3308 -5.0788 0.5694 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8887 -3.5850 2.2182 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9135 0.7854 3.2066 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.2497 1.3758 1.9019 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0195 2.4662 -0.7884 O 0 5 0 0 0 0 0 0 0 0 0 0
1.8053 1.5507 1.1953 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3353 2.7574 -2.1106 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.5101 3.9969 -0.4974 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2640 0.4848 0.1859 O 0 5 0 0 0 0 0 0 0 0 0 0
7.2940 2.3106 0.9238 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6272 -1.4777 0.7011 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2602 -0.8999 -1.1017 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4366 1.0098 2.0694 N 0 3 0 0 0 0 0 0 0 0 0 0
2.4072 1.6752 0.1031 N 0 3 0 0 0 0 0 0 0 0 0 0
-5.5982 2.9027 -1.1054 N 0 3 0 0 0 0 0 0 0 0 0 0
7.2367 1.1748 0.3937 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.7275 -2.8027 -1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2618 -2.4823 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6725 -2.7738 0.0572 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6411 -2.4644 -2.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1042 -2.1964 -1.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2562 -3.8191 1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3545 -0.3831 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4836 -0.3694 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2715 0.8428 0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1806 -0.5202 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5709 0.8909 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6399 -1.1178 -0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0147 1.9319 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9240 0.5688 -1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8410 1.7948 -0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8142 1.4028 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8832 -0.6059 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9705 0.6543 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0724 -2.0925 -1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7706 -3.7919 -1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2111 -1.5105 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1269 -3.2244 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6958 -3.0502 -0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2812 -1.6992 -2.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5702 -3.4297 -2.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6831 -2.2471 -2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4617 -2.9856 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9684 -1.3492 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4431 -0.3063 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2879 -1.4436 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6234 -2.1037 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9355 2.8794 1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5569 0.4263 -2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8602 2.3881 0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0578 -5.7529 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7629 -1.2168 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 51 1 0 0 0 0
2 22 2 0 0 0 0
3 13 1 0 0 0 0
4 13 2 0 0 0 0
5 14 1 0 0 0 0
6 14 2 0 0 0 0
7 15 1 0 0 0 0
8 15 2 0 0 0 0
9 16 1 0 0 0 0
10 16 2 0 0 0 0
11 19 1 0 0 0 0
11 23 1 0 0 0 0
11 44 1 0 0 0 0
12 21 1 0 0 0 0
12 24 1 0 0 0 0
12 45 1 0 0 0 0
13 25 1 0 0 0 0
14 27 1 0 0 0 0
15 31 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
26 30 2 0 0 0 0
26 46 1 0 0 0 0
27 32 1 0 0 0 0
28 33 2 0 0 0 0
28 47 1 0 0 0 0
29 31 2 0 0 0 0
29 48 1 0 0 0 0
30 31 1 0 0 0 0
30 49 1 0 0 0 0
32 34 2 0 0 0 0
32 50 1 0 0 0 0
33 34 1 0 0 0 0
33 52 1 0 0 0 0
M CHG 8 3 -1 5 -1 7 -1 9 -1 13 1 14 1 15 1 16 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2,6-bis(2,4-dinitroanilino)hexanoic acid
4.2 InChI
InChI=1S/C18H18N6O10/c25-18(26)15(20-14-7-5-12(22(29)30)10-17(14)24(33)34)3-1-2-8-19-13-6-4-11(21(27)28)9-16(13)23(31)32/h4-7,9-10,15,19-20H,1-3,8H2,(H,25,26)/t15-/m0/s1
4.3 InChIKey
XFVSVNWYIWINEC-HNNXBMFYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCCC(C(=O)O)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
4.5 Isomeric SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCC[C@@H](C(=O)O)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
