3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-3.6552 2.5597 0.0931 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2541 0.2694 -0.9556 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1636 -2.5571 -0.8050 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0090 -2.6124 1.4527 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7530 -0.4331 0.3001 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4635 1.7913 0.1768 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2045 1.6085 0.2352 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1037 0.1834 0.2392 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8205 -0.3045 -1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8221 1.6703 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8681 -0.1589 1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9849 -0.0185 -2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1328 -1.7973 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9111 0.5549 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5288 0.4338 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1568 -0.8046 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5466 -0.8378 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2661 0.3507 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5543 1.5365 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4037 -2.0483 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7531 0.3489 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6742 0.2650 -0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7718 0.2330 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9132 0.1637 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8422 -1.2299 1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4281 0.3507 2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0362 -0.5653 -2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5343 -0.3331 -3.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7735 1.0478 -2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8669 -2.0079 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2363 -2.3958 -0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5691 -2.1582 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9580 2.6690 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0687 -1.7896 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0590 2.4964 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1235 1.2622 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1199 -0.5027 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3478 -3.3932 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0031 0.2029 -2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0636 -0.6029 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0676 1.1887 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 20 1 0 0 0 0
3 38 1 0 0 0 0
4 20 2 0 0 0 0
5 8 1 0 0 0 0
5 14 2 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 15 1 0 0 0 0
7 19 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
19 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-(methoxymethyl)-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
4.2 InChI
InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)
4.3 InChIKey
NUPJIGQFXCQJBK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)O)C
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)
