3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
2.1975 0.8553 0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9262 -0.3856 1.3106 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4475 1.4611 2.2233 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6333 -1.4052 -0.7471 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7280 -2.5995 1.9478 O 0 5 0 0 0 0 0 0 0 0 0 0
0.4359 -0.8420 2.1951 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6828 2.6716 -0.7372 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9212 -1.7569 1.4885 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.9434 0.1755 0.3810 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0180 1.3976 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3579 0.4903 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3466 -0.9311 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4110 2.5652 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6562 1.6881 -0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2821 1.2501 1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5439 -1.8417 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7040 -1.0269 -1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4303 3.8086 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3745 -0.5552 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9952 2.0800 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4555 0.2236 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5226 0.6668 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0823 -2.8583 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1653 -2.0435 -2.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7278 -2.9590 -2.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8508 -0.0718 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5297 1.2775 -1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9408 -1.3345 1.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2033 -0.0825 1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9414 3.5584 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3643 -0.3207 -2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0510 4.6363 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4317 3.6833 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5499 4.0961 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3986 2.9392 -0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8939 2.3578 -2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7340 1.2757 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0496 -0.6930 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8776 1.6079 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5001 -0.0994 1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7823 -3.5899 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4343 -2.1174 -3.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1488 -3.7488 -2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5153 -0.4193 -0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8111 -0.8543 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2996 0.8203 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2004 0.9509 -2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9031 2.2323 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5448 1.4537 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7774 -1.2667 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5250 -2.3466 1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3036 -1.0941 2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 19 1 0 0 0 0
2 28 1 0 0 0 0
3 15 2 0 0 0 0
4 19 2 0 0 0 0
5 8 1 0 0 0 0
6 8 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 30 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 14 2 0 0 0 0
11 19 1 0 0 0 0
12 16 1 0 0 0 0
12 17 2 0 0 0 0
13 18 1 0 0 0 0
14 20 1 0 0 0 0
16 23 2 0 0 0 0
17 24 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
24 25 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
M CHG 2 5 -1 8 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
4.2 InChI
InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3
4.3 InChIKey
VKQFCGNPDRICFG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
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)
