3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
56 57 0 0 0 0 0 0 0999 V2000
3.9715 2.2765 -1.5130 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0893 0.6042 0.8404 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4536 2.4824 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8691 1.8031 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4438 2.0072 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3460 -0.0565 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8079 2.6986 -0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3649 0.4956 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7931 2.3847 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6018 -2.4144 -1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1201 1.7591 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1169 -2.4566 -1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0865 -0.0366 1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9099 -1.8320 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6477 -1.2615 1.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2786 -3.3638 -0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4943 2.4415 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6170 -0.1221 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3727 -1.8645 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7847 0.4721 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8961 -1.8800 1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3748 1.4488 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8790 -1.3111 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2047 -0.8354 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1635 -3.4394 -1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8528 2.4019 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3198 3.5666 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0324 2.2137 -1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5714 0.9217 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6771 3.7827 -0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4338 2.3989 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6093 3.3105 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1290 -1.8255 -1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0100 -3.4316 -1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0382 -2.8058 -2.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7094 -1.4385 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9022 0.4230 1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0743 -1.0765 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4032 -0.0025 2.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3941 -2.4149 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5018 -0.8226 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9258 -1.7538 2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2904 -3.0070 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7048 -4.3738 -0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2664 3.1092 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3962 0.3097 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7687 -2.7794 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6514 0.8811 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0095 0.3156 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8471 1.3748 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0964 -2.8087 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8467 -1.7928 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2493 -0.9431 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2201 -3.9033 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7624 -4.0418 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6102 -2.4437 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 13 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 9 2 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 15 2 0 0 0 0
7 17 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 11 1 0 0 0 0
8 18 2 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 19 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 21 1 0 0 0 0
15 42 1 0 0 0 0
16 25 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 22 2 0 0 0 0
17 45 1 0 0 0 0
18 23 1 0 0 0 0
18 46 1 0 0 0 0
19 24 2 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 24 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 2 0 0 0 0
21 51 1 0 0 0 0
22 50 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-methyl-2-[(4Z,7Z)-trideca-4,7-dienyl]quinolin-4-one
4.2 InChI
InChI=1S/C23H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h7-8,10-11,14-15,17-19H,3-6,9,12-13,16H2,1-2H3/b8-7-,11-10-
4.3 InChIKey
JYQCHQIQAURYAG-NQLNTKRDSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCCCC1=CC(=O)C2=CC=CC=C2N1C
4.5 Isomeric SMILES
CCCCC/C=C\C/C=C\CCCC1=CC(=O)C2=CC=CC=C2N1C
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)
