3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
-5.5812 2.1362 0.3289 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6319 0.1252 0.5664 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1364 2.9639 -0.7454 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6941 -0.8797 -0.1986 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1233 4.0159 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0709 2.8325 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7772 5.0565 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0887 4.2783 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4861 1.7126 -1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4539 0.6513 -1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6356 -0.5626 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0134 -0.9255 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 -1.4810 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8382 -1.5679 -1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4226 -0.6081 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2888 -2.8356 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1312 -1.9086 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7157 -0.9488 1.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5700 -1.5990 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7461 -1.7116 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3951 -3.6586 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6507 -3.0938 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9529 -1.9626 1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0373 -1.0735 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2578 0.2602 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6232 0.7843 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 4.4273 -1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1489 3.6581 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9503 2.3146 1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1678 2.3201 1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0903 5.8085 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6708 5.5769 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6185 4.3821 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0687 4.6553 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4971 1.3978 -1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5069 1.8744 -2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5446 0.9287 -1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5083 -1.8116 -2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7635 -0.1082 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6813 -3.2907 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7883 -2.4129 -1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0459 -0.7016 2.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2795 -4.7383 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5159 -3.7339 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2966 -2.8695 0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6438 -1.1463 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9967 -2.1635 2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8771 -1.7486 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4581 0.9784 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4671 2.5366 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 50 1 0 0 0 0
2 26 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 13 1 0 0 0 0
4 20 2 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 2 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
15 18 2 0 0 0 0
15 39 1 0 0 0 0
16 21 1 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
19 23 1 0 0 0 0
20 22 1 0 0 0 0
20 24 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 25 2 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridin-2-yl]prop-2-enoic acid
4.2 InChI
InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+
4.3 InChIKey
PWACSDKDOHSSQD-IUTFFREVSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC(=N3)C=CC(=O)O
4.5 Isomeric SMILES
CC1=CC=C(C=C1)/C(=C\CN2CCCC2)/C3=CC=CC(=N3)/C=C/C(=O)O
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)
