3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 42 0 0 0 0 0 0 0999 V2000
-0.9879 1.3394 0.0185 N 0 3 0 0 0 0 0 0 0 0 0 0
1.6141 -1.2993 -0.0154 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8103 -0.7866 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2616 0.5352 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7669 -1.9506 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7308 0.8707 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1944 -1.5716 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6244 -0.3010 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5334 0.0504 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4375 -1.0271 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8625 -0.1436 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3256 1.5707 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7630 0.9176 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0850 0.3713 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1292 2.3844 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9587 -1.0161 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2504 2.2199 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3798 0.9311 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0614 -1.8778 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4932 0.0833 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3339 -1.3003 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7663 -2.3517 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4187 -2.7470 0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9846 1.1845 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9365 1.7162 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8743 -2.3952 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2554 -1.4154 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6684 -0.0660 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5669 -0.4582 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0769 -2.0529 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6413 2.6102 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2303 -2.2339 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5621 3.3807 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9047 3.0860 0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5201 2.0082 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9375 -2.9555 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4923 0.5108 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2116 -1.9415 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
2 32 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 2 0 0 0 0
4 6 1 0 0 0 0
4 12 2 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 26 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 10 1 0 0 0 0
9 11 1 0 0 0 0
10 30 1 0 0 0 0
11 13 2 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 19 2 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
M CHG 1 1 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
16,17,18,19-tetrahydro-3H-yohimban-13-ium
4.2 InChI
InChI=1S/C19H16N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-12H,1-2,5-6H2/p+1
4.3 InChIKey
UQVUEULZDJRMJR-UHFFFAOYSA-O
4.4 Canonical SMILES
C1CCC2=C[N+]3=C(C=C2C1)C4=C(C=C3)C5=CC=CC=C5N4
4.5 Isomeric SMILES
-
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)
