3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 54 0 1 0 0 0 0 0999 V2000
0.2850 3.3195 0.0352 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7349 2.7642 1.0091 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6144 -1.4716 1.5154 N 0 0 1 0 0 0 0 0 0 0 0 0
1.5339 0.9065 -1.1793 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1974 0.4742 -0.8347 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2856 -0.3488 0.5208 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5976 -0.8319 -0.9463 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8273 -1.3686 0.3024 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3680 -0.6142 -1.8415 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9017 1.5270 -0.8738 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1520 0.6338 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0232 0.2239 1.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7252 -0.7862 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4462 -0.2322 2.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7099 -1.7846 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6232 -0.1962 -3.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3859 -0.0079 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9852 -1.9471 1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8603 2.5922 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3713 -2.2762 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4003 -1.7591 1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7464 -0.1494 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7660 -1.9265 0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4354 -1.1227 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4541 4.3819 0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4087 -2.3646 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2770 -1.5033 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8953 2.0705 -1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7820 0.7759 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7987 0.8699 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1275 1.2985 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6450 -0.2224 2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7757 1.3222 -2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5404 -0.4107 3.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1813 0.5284 2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0264 -2.0086 -2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3403 0.6189 -3.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3128 0.1130 -3.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0183 -1.0468 -3.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7233 -1.2373 1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1013 -2.8666 1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2307 -2.9214 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8908 -2.3677 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2697 0.4654 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3204 -2.6786 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5013 -1.2610 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4029 4.8802 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4913 3.9820 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3563 5.1101 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 25 1 0 0 0 0
2 19 2 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 26 1 0 0 0 0
9 16 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 21 2 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 20 2 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 22 2 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 24 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl (1R,9R,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate
4.2 InChI
InChI=1S/C21H24N2O2/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2/h3-8,13,15,18,22H,9-12H2,1-2H3/t13-,15+,18+,19+,20-,21-/m1/s1
4.3 InChIKey
JSLDLCGKZDUQSH-SBDPWIONSA-N
4.4 Canonical SMILES
CC1C23CC(C14C5(C2N(CC5)CC=C3)C6=CC=CC=C6N4)C(=O)OC
4.5 Isomeric SMILES
C[C@@H]1[C@]23C[C@H]([C@@]14[C@@]5([C@H]2N(CC5)CC=C3)C6=CC=CC=C6N4)C(=O)OC
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)
