3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
0.4877 -1.0294 2.6459 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6521 2.6471 0.2905 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5648 0.1243 -0.7436 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.6109 -2.6686 -0.8151 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4829 1.3043 0.5548 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6685 -0.4430 0.6270 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7674 0.2701 1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0195 0.6337 -0.7324 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4069 2.3155 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8601 -0.1147 -1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3272 1.5844 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3242 -0.4413 1.3593 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1849 -0.2706 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7329 -1.1951 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4055 -0.0921 -0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9176 -0.5854 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4803 -2.5246 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8455 -1.3726 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1951 0.7646 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4474 -3.2139 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0300 -0.7717 -0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3876 1.3399 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3060 0.5704 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8942 3.1686 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2800 1.8101 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0011 -1.4866 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4843 -0.4640 1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3514 0.7853 2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3493 1.4365 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8561 3.1128 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9570 2.7903 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7807 0.2232 -2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0448 -1.1951 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3383 1.8160 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3083 1.9803 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0625 0.5904 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0255 -1.1339 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3944 -1.1578 3.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2051 -0.7885 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6301 0.7436 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4186 -3.0377 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5336 1.4164 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3136 -4.2615 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7651 -1.3540 -1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2550 0.9467 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7458 2.6652 0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9509 3.1455 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9382 4.2205 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 38 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 18 2 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 11 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 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 41 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
4.2 InChI
InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
4.3 InChIKey
LOUPRKONTZGTKE-WZBLMQSHSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O
4.5 Isomeric SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)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)
