3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
-5.9703 -0.5690 -0.2604 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5248 1.1614 -0.3944 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.1623 -1.2449 0.2851 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2587 -0.2706 -0.6186 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3019 -0.8529 0.4537 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2443 0.1169 1.7269 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6130 -1.0288 -0.4877 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8605 -0.5491 1.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1850 -0.8043 0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0688 1.4317 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1040 -0.3721 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4761 2.0776 -0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6208 -0.6344 -1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6051 0.9001 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1896 2.1626 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0288 0.7764 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8804 -1.4717 -1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3438 -0.5747 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0833 1.6903 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6550 -1.0606 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4001 1.2205 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6795 -0.1357 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1919 -1.9687 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8603 -0.4361 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2922 -1.9462 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6626 0.3171 2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4111 -2.1029 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1901 0.1003 2.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9509 -1.4830 2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1782 -0.3431 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2927 -1.7671 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4440 2.1138 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0400 1.9276 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2156 1.8399 -1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9124 3.0843 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8916 0.4251 -1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1684 -0.7806 -2.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4291 2.9552 -0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4031 2.4920 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0857 -2.2433 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4555 -1.2744 -0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6487 -2.5413 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5350 -1.2478 -2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8854 2.7522 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8071 -2.1256 0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2082 1.9288 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8905 -2.3161 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7195 -2.5447 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2710 -2.1357 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 11 1 0 0 0 0
3 18 1 0 0 0 0
3 40 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 24 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 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 14 2 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 44 1 0 0 0 0
20 22 2 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,15R,17S,18S)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene
4.2 InChI
InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-16(6-7-22(11-12)20(13)17)15-5-4-14(23-2)10-18(15)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13+,17+,20+/m1/s1
4.3 InChIKey
UCIDWKVIQZIKEK-CFDPKNGZSA-N
4.4 Canonical SMILES
CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC
4.5 Isomeric SMILES
CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)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)
