3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
0.4997 -2.0723 2.1072 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1090 -4.3137 0.4607 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5465 1.3336 0.1888 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4023 -0.5967 1.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6582 2.0032 2.2190 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9150 -1.7309 -0.6092 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5056 2.5531 -0.8986 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4877 0.2730 0.4401 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2730 1.6000 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9143 0.3593 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2724 -0.8085 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2487 2.6577 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3462 1.4596 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5591 1.6780 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4283 3.9880 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7057 1.6260 -1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7942 -0.7906 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7658 -1.9224 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4724 -0.6648 -1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4662 -2.9020 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1728 -1.6443 -2.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6696 -2.7629 -1.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8679 1.3608 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2973 -1.6391 1.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8561 0.9557 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6042 0.0936 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8625 3.3621 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1735 4.7858 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5455 4.2024 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4224 4.0303 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2338 2.4660 -0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3364 0.7391 -1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6074 1.8293 -2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0993 0.1940 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3316 -1.5360 -3.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2132 -3.5162 -2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0967 2.3730 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9276 0.6610 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7549 -2.5836 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1115 -1.7391 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7215 -1.3676 2.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8790 0.9641 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6273 -0.0476 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7954 1.6357 -1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 23 1 0 0 0 0
4 17 1 0 0 0 0
4 24 1 0 0 0 0
5 14 2 0 0 0 0
6 17 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 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
8 26 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 13 2 0 0 0 0
10 17 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
23 25 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
4.2 InChI
InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
4.3 InChIKey
RZTAMFZIAATZDJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)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)
