3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
2.8885 -2.3401 1.3647 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.1997 1.1304 -0.2762 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9531 -1.3498 0.8935 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8109 1.1727 1.1042 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5022 -1.2915 2.6965 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8338 1.6789 -1.1547 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3379 2.4265 -0.0037 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7643 0.9852 -1.1844 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1876 0.1024 0.5493 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2980 0.2384 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7983 1.4076 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9903 1.3587 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0255 2.4831 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3797 -0.9918 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4585 1.5720 0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9092 -0.8874 1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5171 3.7911 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2637 1.4420 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1337 -2.1295 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7816 -0.8499 -1.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2894 -3.1253 -1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9374 -1.8457 -2.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6913 -2.9832 -2.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5998 1.3102 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6559 -2.4541 1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3249 0.8359 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2419 1.1704 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7866 -2.8571 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6816 -0.1044 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8875 3.2470 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7824 1.0338 1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6595 2.6351 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1504 4.6240 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6063 3.8738 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1462 3.9259 -1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1877 0.0232 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8736 -4.0181 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4715 -1.7355 -3.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8124 -3.7585 -3.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8101 2.3712 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9260 0.7307 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0604 -2.1591 2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9672 -3.2963 1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0802 -0.2139 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9784 1.4031 -2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6337 0.3970 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6289 2.1551 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5584 0.9451 2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4792 -2.0220 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4003 -3.1273 -0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3407 -3.7070 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9947 1.9669 -1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2275 0.7108 -2.0496 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 (4S)-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/t17-/m0/s1
4.3 InChIKey
HTIQEAQVCYTUBX-KRWDZBQOSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN
4.5 Isomeric SMILES
CCOC(=O)C1=C(NC(=C([C@@H]1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN
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)
