3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
0.3833 -1.8860 1.8815 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3481 -3.5713 -0.0220 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.9857 2.6218 -0.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2104 -1.7419 1.6739 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5520 1.8520 2.0628 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7750 -2.2837 -0.5048 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1358 2.0692 0.8433 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0769 0.9456 -1.1709 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1315 2.0575 -0.6844 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3888 0.1255 0.4372 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0343 1.6122 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8373 -0.1761 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4474 -0.6934 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8946 2.4953 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6227 0.7727 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2530 2.0307 0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6305 3.9635 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0368 0.5682 -0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3355 -1.5278 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4065 -1.6421 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4439 -0.4827 -1.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2642 -2.3798 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4137 -1.2201 -2.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2678 -2.1687 -2.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2829 3.0993 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6561 -3.0245 2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3223 0.0505 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2379 -0.7344 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4525 1.0522 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0625 -1.7837 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3216 -0.0888 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7456 2.7420 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5256 4.5482 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8335 4.3484 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3656 4.1615 -1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0822 0.6413 -2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4585 -0.3967 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6912 1.3389 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0953 0.2486 -2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4173 -1.0552 -3.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9302 -2.7333 -2.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1650 3.8757 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7624 3.5603 -0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5069 -3.0732 3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0676 -3.8173 1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7213 -3.1533 1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6598 -0.6277 1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9430 0.5857 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6406 -1.2306 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9099 -0.0425 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4155 -2.5088 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6991 -2.3265 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7068 -1.3179 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 25 1 0 0 0 0
4 19 1 0 0 0 0
4 26 1 0 0 0 0
5 16 2 0 0 0 0
6 19 2 0 0 0 0
7 25 1 0 0 0 0
7 29 1 0 0 0 0
8 29 2 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
12 19 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 17 1 0 0 0 0
15 18 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
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 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
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 30 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-O-(butanoyloxymethyl) 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
4.2 InChI
InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,18,24H,5,7,10H2,1-4H3
4.3 InChIKey
KPBZROQVTHLCDU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC(=O)OCOC(=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)
