3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
-2.6942 1.9246 -0.5204 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4885 1.9576 1.7853 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2483 -0.3845 -0.0505 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.4628 -0.2383 0.3169 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6918 1.6700 -0.0434 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0067 0.2340 0.4800 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9162 1.7630 -1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8372 -0.6810 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3678 -0.2917 -1.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2468 1.1500 -1.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6081 2.6784 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3829 -1.7891 0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9002 -2.0387 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2327 2.0475 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2102 -2.7385 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7491 1.1329 0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4359 -2.5003 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2777 -1.3709 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3897 2.6213 2.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0688 1.7168 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0080 -3.7827 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6743 -1.5187 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3955 -3.9206 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2148 -2.8021 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0034 2.4958 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5656 2.6652 -1.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1314 0.2577 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8738 2.8076 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1111 1.2398 -2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6127 -0.9018 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3483 -0.6741 -1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3195 1.1703 -3.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0850 1.7473 -1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3986 3.6968 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6669 2.4897 0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4755 -1.7643 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3271 -2.2173 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0045 3.1101 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2295 -3.6157 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3390 -3.0924 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3401 2.6077 2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9068 1.7787 2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8315 3.5170 2.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3757 -4.6636 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3392 -0.6637 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8348 -4.9084 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2938 -2.9225 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6518 1.8318 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9425 3.4711 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5681 3.1006 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9178 3.3123 -2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6155 1.6999 -2.3392 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 (15S,19S)-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/t20-,22+/m1/s1
4.3 InChIKey
DDNCQMVWWZOMLN-IRLDBZIGSA-N
4.4 Canonical SMILES
CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC
4.5 Isomeric SMILES
CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC
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)
