3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-5.1670 3.9376 0.1406 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.1784 0.2229 -0.2110 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6101 2.4367 -0.2321 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9572 0.8094 -0.3777 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6552 -2.5103 1.3310 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3560 0.0687 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4951 -0.9140 0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7748 1.5170 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5650 -0.6067 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8579 1.7701 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9226 -0.3146 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9759 0.7233 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2041 -1.7645 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2779 1.2533 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9316 0.7102 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9970 -2.3125 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0487 1.7243 1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9470 -0.2705 -1.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5564 -1.5535 -1.8043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9058 1.7254 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1980 -3.6997 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0302 2.7132 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9567 2.7161 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8896 -3.8396 1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6469 -4.4779 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5570 0.5948 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4033 -0.6592 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9325 -0.8295 1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2704 -1.9648 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0072 2.2528 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1689 1.7543 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4272 -1.2616 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1829 -0.8017 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4502 1.6581 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2312 2.7954 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3697 1.7266 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3611 0.0989 -2.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6836 -2.1245 -2.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6399 1.7383 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7903 -4.1896 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0624 3.4678 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4335 -4.3960 2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8037 -5.5499 0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8433 1.1981 -0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7041 1.1793 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1156 -1.2824 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2525 -1.2640 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4650 -0.4115 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 14 1 0 0 0 0
2 26 1 0 0 0 0
3 14 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 13 1 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 16 2 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 22 2 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 23 2 0 0 0 0
20 39 1 0 0 0 0
21 25 2 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 27 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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene)piperidine-1-carboxylate
4.2 InChI
InChI=1S/C22H21ClN2O2/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/h3-8,11,14H,2,9-10,12-13H2,1H3
4.3 InChIKey
NNEKZPHQSXPSRP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)N1CCC(=C2C3=C(C=CC4=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)
