3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
-3.8155 -5.0246 0.1273 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.0284 -0.7628 -0.2382 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0836 1.5199 -0.1345 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0509 0.4133 -0.3468 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4869 2.4290 1.4314 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3457 0.3090 0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1380 1.5838 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1790 -0.9476 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9887 0.2956 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2501 1.6411 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2929 -0.8347 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7066 -1.0010 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6404 1.6187 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7617 -1.2108 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3295 -0.1847 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4914 1.0440 -1.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3614 1.9818 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3501 -2.0566 1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4423 0.4752 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4048 -2.4696 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9533 3.2474 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9935 -3.2933 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0218 -3.5014 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8135 4.0951 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0770 3.6430 1.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4559 -0.7860 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9292 -2.2238 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6037 2.5248 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5849 1.5934 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6215 -1.0968 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6877 -1.8702 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8280 1.7448 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8854 2.5142 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9474 -1.7086 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8728 -0.8169 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5305 -0.7012 -2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3012 0.1398 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9743 1.5676 -2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4964 0.7562 -2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6301 -1.9161 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2238 -2.6365 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5273 3.5803 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6942 -4.0727 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2672 5.0795 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9360 4.2655 2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8979 -0.2367 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7538 -0.3142 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0180 -2.2788 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4803 -2.7910 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6221 -2.7148 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
2 26 1 0 0 0 0
3 19 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 13 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
18 40 1 0 0 0 0
20 23 2 0 0 0 0
20 41 1 0 0 0 0
21 24 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
4.2 InChI
InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
4.3 InChIKey
JCCNYMKQOSZNPW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1
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)
