3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
5.0693 -0.4346 -1.0885 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5914 -3.1699 0.9916 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8628 -2.6038 -1.0928 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0418 1.9175 0.0463 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.1069 -1.1173 -0.3803 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2787 0.0368 -0.1274 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4420 1.4862 0.3795 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8319 -0.4263 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1692 0.5522 -0.5102 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3246 -0.8777 0.5392 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3910 2.4097 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8638 2.0026 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7556 -0.3654 0.3041 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9073 1.0842 0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5937 0.1450 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9964 2.8652 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6301 1.0138 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3915 2.4761 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2252 -2.2871 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8212 0.2465 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4652 -1.0865 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1709 0.5502 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3979 -2.1297 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1126 -0.4846 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7299 -1.8031 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4397 0.0290 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2775 1.4926 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6479 -0.5103 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6798 -1.4273 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0041 0.5736 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1195 -0.8922 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5172 3.4161 0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5472 2.4854 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9733 3.0122 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0508 2.0806 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4758 -1.0025 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9055 1.4585 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8100 1.1299 1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0185 2.9007 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7719 3.8794 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1626 3.0467 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4541 2.7374 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5785 -1.9524 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9837 -0.1227 -1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4845 1.5736 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5321 -4.0977 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1019 -3.1570 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1547 -0.2552 0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4782 -2.5912 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 44 1 0 0 0 0
2 19 1 0 0 0 0
2 46 1 0 0 0 0
3 19 2 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 15 1 0 0 0 0
5 21 1 0 0 0 0
5 43 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 15 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 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
17 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 25 2 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid
4.2 InChI
InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14-,16-,17-,18+/m0/s1
4.3 InChIKey
AADVZSXPNRLYLV-GKMXPDSGSA-N
4.4 Canonical SMILES
C1CC(C(C2C1CN3CCC4=C(C3C2)NC5=CC=CC=C45)C(=O)O)O
4.5 Isomeric SMILES
C1C[C@@H]([C@@H]([C@@H]2[C@@H]1CN3CCC4=C([C@@H]3C2)NC5=CC=CC=C45)C(=O)O)O
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)
