3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
3.3155 2.1456 -0.1704 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6093 -0.2475 -0.2789 N 0 0 1 0 0 0 0 0 0 0 0 0
1.5990 0.5973 0.1059 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2615 0.0055 0.2729 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2481 -1.0743 -0.1880 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7401 1.3859 -0.1749 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1689 -0.7922 0.3925 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6362 1.6505 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7666 -2.4739 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7198 2.4986 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1139 -1.5660 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5645 0.7946 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1790 -1.8435 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1846 -2.6802 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1103 2.1801 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5895 -1.4248 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9245 0.9755 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9062 -0.1313 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3167 -0.0129 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1759 -1.0237 -1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6363 1.3847 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1178 -0.8525 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0081 2.6218 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5793 1.7013 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7508 -2.6036 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1286 -3.2537 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3812 3.4598 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7622 2.6062 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1015 -1.7396 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2344 -1.6188 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7027 0.7915 1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5441 0.5956 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1031 -1.9811 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9702 -2.8130 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1724 -2.7163 -1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5654 -3.6479 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8221 2.9358 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1061 2.2289 -1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3009 -2.2014 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6815 -1.2971 1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9072 -0.2793 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9079 0.2052 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 14 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 15 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,2R,9S,17R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
4.2 InChI
InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15+/m0/s1
4.3 InChIKey
ZSBXGIUJOOQZMP-KYEXWDHISA-N
4.4 Canonical SMILES
C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1
4.5 Isomeric SMILES
C1C[C@@H]2[C@H]3CCCN4[C@@H]3[C@@H](CCC4)CN2C(=O)C1
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)
