3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
1.5592 1.0277 2.1416 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6532 3.0973 -0.9723 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1368 -2.2376 -2.8868 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7210 -0.4961 -2.4474 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7209 -3.0481 0.7336 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4619 0.5611 0.0599 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9691 1.0735 -0.2996 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8135 2.3331 -0.7951 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4997 0.2474 -0.2320 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6386 2.8394 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7353 -2.4584 1.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0829 -1.0881 1.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0248 -3.5157 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7543 -0.7585 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0620 -3.1521 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7615 -1.7001 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7712 2.8791 -0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8757 1.3907 1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0032 3.4952 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9814 3.6574 1.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6132 2.2807 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4626 -1.3868 -2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3277 1.1532 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1720 0.0342 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6179 -1.1690 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4821 -2.2211 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3086 -0.7981 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8546 -2.0402 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7910 -2.4078 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7149 -2.7368 2.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7507 -0.3359 2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1570 -1.1226 2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9827 -3.6052 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4930 -4.4947 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3468 -3.7972 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0614 -3.3867 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6637 3.9250 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2758 2.3720 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5034 0.8813 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5101 3.0058 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6723 3.4280 1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8872 4.5541 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0247 3.2214 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6217 3.6928 2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7917 4.6893 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9673 -2.0663 -3.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5478 -1.3171 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0752 -3.1760 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3693 -0.6004 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2148 -3.8327 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 8 1 0 0 0 0
2 21 1 0 0 0 0
3 22 1 0 0 0 0
3 46 1 0 0 0 0
4 22 2 0 0 0 0
5 28 1 0 0 0 0
5 50 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
6 39 1 0 0 0 0
7 21 2 0 0 0 0
7 23 1 0 0 0 0
8 23 2 0 0 0 0
9 24 2 0 0 0 0
9 27 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 22 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 47 1 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
27 28 2 0 0 0 0
27 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[[3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoyl]amino]cyclohexene-1-carboxylic acid
4.2 InChI
InChI=1S/C19H22N4O5/c1-19(2,18(27)21-13-6-4-3-5-12(13)17(25)26)9-15-22-16(23-28-15)14-8-7-11(24)10-20-14/h7-8,10,24H,3-6,9H2,1-2H3,(H,21,27)(H,25,26)
4.3 InChIKey
CJHXBFSJXDUJHP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(CC1=NC(=NO1)C2=NC=C(C=C2)O)C(=O)NC3=C(CCCC3)C(=O)O
4.5 Isomeric SMILES
-
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)
