3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
0.8884 2.6547 1.3007 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7426 2.9244 0.0344 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1458 0.9113 -2.0367 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0002 0.5840 -0.0466 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2845 -0.3550 1.0480 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6769 -0.5423 -0.4037 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3290 -0.0154 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5821 -0.3972 1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9120 -1.2433 -1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5981 -1.5308 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9291 -2.3757 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1846 -2.7463 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2711 1.0823 -0.4962 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7141 2.3052 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1214 0.5387 -0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3665 0.0204 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5416 -0.0716 -0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4197 -0.8257 1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5948 -0.9178 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2722 0.3683 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6562 -0.7212 1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9598 0.4593 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8036 -0.9684 -2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9399 -1.6285 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5801 -1.1775 0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7076 -1.8188 2.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5701 -3.2552 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8723 -2.0711 -1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9664 -3.5122 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2759 -3.1859 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1730 1.4094 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1010 0.3138 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2152 3.4431 1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6256 0.2248 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3545 -1.1276 2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5066 -1.2962 1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 33 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
4 32 1 0 0 0 0
5 16 2 0 0 0 0
5 18 1 0 0 0 0
6 17 2 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetic acid
4.2 InChI
InChI=1S/C13H17N3O3/c17-12(10-8-14-6-7-15-10)16-11(13(18)19)9-4-2-1-3-5-9/h6-9,11H,1-5H2,(H,16,17)(H,18,19)/t11-/m1/s1
4.3 InChIKey
GEJCLNODLCIGDU-LLVKDONJSA-N
4.4 Canonical SMILES
C1CCC(CC1)C(C(=O)O)NC(=O)C2=NC=CN=C2
4.5 Isomeric SMILES
C1CCC(CC1)[C@H](C(=O)O)NC(=O)C2=NC=CN=C2
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)
