3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
-2.6922 1.9217 0.5238 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4878 1.9582 -1.7819 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2505 -0.3866 0.0469 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.4613 -0.2393 -0.3172 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6939 1.6681 0.0438 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0084 0.2329 -0.4818 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9188 1.7586 1.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8389 -0.6823 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3709 -0.2958 1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2497 1.1451 1.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6102 2.6776 -0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3844 -1.7906 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9019 -2.0402 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2347 2.0464 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2120 -2.7404 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7474 1.1319 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4345 -2.5017 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2761 -1.3717 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3450 2.6697 -2.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0673 1.7162 -0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0066 -3.7841 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6728 -1.5194 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3941 -3.9218 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2133 -2.8028 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0021 2.4917 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5638 2.6586 1.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1351 0.2613 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1141 1.2339 2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8761 2.8024 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3517 -0.6784 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6163 -0.9070 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0868 1.7434 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3235 1.1641 3.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6701 2.4606 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4324 3.6899 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3289 -2.2194 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4761 -1.7643 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0029 3.1091 -0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3413 -3.0957 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2306 -3.6168 -0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7887 1.8078 -2.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2889 2.7352 -2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8313 3.5461 -2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3744 -4.6653 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3375 -0.6641 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8335 -4.9096 0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2924 -2.9231 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9424 3.4677 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6501 1.8278 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5668 3.0930 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6125 1.6925 2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9164 3.3056 2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 25 1 0 0 0 0
2 20 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 8 1 0 0 0 0
4 16 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 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 13 2 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 19 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
ethyl 15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
4.2 InChI
InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3
4.3 InChIKey
DDNCQMVWWZOMLN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC
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)
