3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
1.9940 2.0443 0.3918 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7843 -0.4647 1.2725 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4889 3.3819 1.5340 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6297 -2.2540 0.3645 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2562 -3.4915 -1.2831 O 0 5 0 0 0 0 0 0 0 0 0 0
2.0310 -2.1790 -2.5534 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6804 1.5307 -1.9155 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3832 -2.6025 -1.4266 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.8465 0.5338 0.6021 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2407 1.7802 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0534 -0.0166 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2021 -0.5326 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6627 2.2101 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3963 0.4739 -1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7965 -1.0639 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7682 2.5118 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5662 -0.9777 2.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1111 3.3947 -2.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5276 -0.0282 -2.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8395 -1.0637 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7695 -2.0549 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5392 -1.9687 2.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1409 -2.5073 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0890 2.6624 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6360 -1.3590 1.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3835 2.0407 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2101 0.8422 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9660 1.8749 -2.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5001 -0.7038 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1059 -0.5672 2.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9013 4.1331 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2851 3.0783 -2.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6984 3.8980 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2568 0.7713 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0605 -0.8712 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1470 -0.3605 -3.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8282 -2.3205 3.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8952 -3.2775 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0931 3.7372 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9804 2.5058 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3483 -0.7602 2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0461 -1.9646 2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1919 -1.9971 1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2436 2.4894 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3850 0.9619 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4979 2.1738 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
3 16 2 0 0 0 0
4 20 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 28 1 0 0 0 0
8 21 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 27 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 14 2 0 0 0 0
11 20 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
15 21 1 0 0 0 0
15 29 1 0 0 0 0
17 22 2 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 26 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 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
M CHG 2 5 -1 8 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
4.2 InChI
InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3
4.3 InChIKey
PVHUJELLJLJGLN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)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)
