3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-0.3182 0.5331 -1.8781 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6491 0.7737 1.9657 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7092 -1.8421 -1.7087 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6894 0.3088 -0.6928 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7624 -0.6336 0.0802 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1883 1.7066 -0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6481 1.9211 -0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9083 1.2442 0.8837 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7080 -0.2374 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6218 -0.6557 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1779 2.0302 -2.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2866 2.7281 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2895 1.6611 1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3462 -0.0051 -0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5641 -1.2044 1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4980 -2.0238 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3655 -0.9818 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3934 -2.5598 0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3706 -2.9679 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2411 0.1987 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7640 -1.0968 -0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6845 0.2856 0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0007 -0.4978 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6465 0.9854 1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2957 -0.6227 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9660 0.8743 1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2875 0.0779 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8684 2.9951 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3486 1.5142 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1703 1.5680 1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6657 2.9916 -2.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7091 1.2583 -3.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1667 2.1027 -2.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6696 3.7490 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2648 2.7271 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2161 2.5031 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0913 1.3139 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3617 2.7520 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4758 1.2613 2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3884 -0.9214 1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7342 -2.3794 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0974 -0.9822 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3159 -1.9808 -0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0710 -3.2915 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2502 -4.0198 -0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3999 1.5972 2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5432 -1.2350 -1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7573 1.4083 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3220 0.0092 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 20 2 0 0 0 0
3 21 2 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 17 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
10 16 2 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 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 17 1 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 2 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 27 2 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[2-oxo-2-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethyl]isoindole-1,3-dione
4.2 InChI
InChI=1S/C22H22N2O3/c1-14-12-22(2,3)24(18-11-7-6-8-15(14)18)19(25)13-23-20(26)16-9-4-5-10-17(16)21(23)27/h4-11,14H,12-13H2,1-3H3
4.3 InChIKey
KDDHBJICVBONAX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CC(N(C2=CC=CC=C12)C(=O)CN3C(=O)C4=CC=CC=C4C3=O)(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)
