3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
-2.9012 -2.3251 1.3735 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.2092 1.1360 -0.2764 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9542 -1.3638 0.8823 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8016 1.1916 1.1105 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4980 -1.3126 2.6812 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8266 1.6957 -1.1488 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3522 2.4185 -0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7751 0.9953 -1.1802 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1864 0.1049 0.5493 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3030 0.2284 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7901 1.4139 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9993 1.3492 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0107 2.4836 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3910 -0.9886 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4674 1.5578 0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9096 -0.9028 1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4940 3.7940 -0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2555 1.4569 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1521 -2.1207 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7979 -0.8515 -1.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3199 -3.1154 -1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9657 -1.8463 -2.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7266 -2.9782 -2.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6091 1.3126 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6521 -2.4738 1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3379 0.8180 -1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2324 1.1965 1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7844 -2.8743 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6775 -0.0979 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9063 3.2363 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6678 2.6178 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7910 1.0048 1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1214 3.9260 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5827 3.8830 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1230 4.6253 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1987 0.0172 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9100 -4.0035 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5035 -1.7399 -3.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8570 -3.7527 -3.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9308 0.7445 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8214 2.3754 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9604 -3.3147 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0544 -2.1864 2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9843 1.3640 -2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1041 -0.2383 -1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6151 2.1829 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6295 0.4245 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5480 0.9736 2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4005 -3.1362 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4803 -2.0405 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3342 -3.7288 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1094 0.4597 -0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2473 0.6118 -1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 24 1 0 0 0 0
3 16 1 0 0 0 0
3 25 1 0 0 0 0
4 18 1 0 0 0 0
4 27 1 0 0 0 0
5 16 2 0 0 0 0
6 18 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 30 1 0 0 0 0
8 26 1 0 0 0 0
8 52 1 0 0 0 0
8 53 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
13 17 1 0 0 0 0
14 19 1 0 0 0 0
14 20 2 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 23 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 26 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 28 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
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
4.2 InChI
InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3
4.3 InChIKey
HTIQEAQVCYTUBX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN
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)
