3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-4.5642 -0.1075 0.3998 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3763 -1.4515 -1.5065 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3839 0.1865 1.0643 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9705 -0.3232 -0.6385 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8026 -0.3541 0.6779 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3373 0.8006 1.5810 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3474 0.9952 -1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6468 2.1424 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0773 2.2638 -0.5432 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5416 -0.2789 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7506 -1.7190 1.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1548 0.6519 1.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0300 0.1635 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1563 -2.8195 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3052 -2.7593 -0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4924 -0.7255 -1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6430 3.4999 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8802 -0.1145 -1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3663 -0.0510 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8611 -0.1799 0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9114 0.7869 2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4147 0.9723 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8035 1.0720 -2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7387 2.2562 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2805 2.9744 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0066 2.4155 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4279 -1.7207 2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7490 -1.9389 1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2479 -0.0563 2.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5331 1.6128 2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3360 -1.3008 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2168 -2.7116 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0427 -3.7983 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2669 -3.0165 -0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6537 -3.5209 -1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1039 -0.4589 -2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5754 -1.8181 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2042 3.6145 -2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4188 4.4065 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7301 3.4316 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6782 0.3870 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5989 -0.6878 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8752 0.9136 -1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 4 1 0 0 0 0
2 15 1 0 0 0 0
2 31 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
3 41 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 17 1 0 0 0 0
9 26 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,9S,10R,16R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-5-one
4.2 InChI
InChI=1S/C16H24N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h10-12,17H,2-9H2,1H3,(H,18,19)/t10-,11+,12-,16-/m1/s1
4.3 InChIKey
SODGYLLKKFRBQO-AZKPJATDSA-N
4.4 Canonical SMILES
CC1CC2CC3=C(CCC(=O)N3)C4(C1)C2CCCN4
4.5 Isomeric SMILES
C[C@@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4
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)
