3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-0.7086 -1.4308 2.5181 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8282 2.9264 0.3553 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7394 -0.5623 -0.9703 N 0 0 2 0 0 0 0 0 0 0 0 0
2.8902 -2.5063 -0.6668 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0083 0.1083 0.1111 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2752 1.3492 -0.4474 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8291 -1.1136 0.4089 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0992 -0.6064 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8782 0.9140 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2180 -0.8573 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8661 -1.1185 -1.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1838 2.4971 0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5657 -0.8430 1.2288 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6677 -1.3942 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5515 3.7268 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7444 -0.5771 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6915 -2.7516 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8552 -1.1852 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7419 0.8050 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8212 -3.2556 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9341 -0.3772 -0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8344 1.5890 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9317 0.9968 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9827 3.6664 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9679 0.3776 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8504 1.7105 -1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9510 -2.2032 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8699 0.0758 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6361 -1.4577 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7177 1.3037 -1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0748 1.3508 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9256 -0.4307 -1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6478 -1.8004 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7237 -2.1964 -1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8638 -0.6840 -2.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6002 2.2122 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1898 2.7546 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5091 0.2228 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5034 3.5662 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0928 4.0376 -0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5811 4.5600 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3327 -0.8958 3.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1160 -3.4210 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9268 1.3304 0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9060 -4.3133 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8053 -0.8181 -1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8183 1.5406 -0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1258 3.6386 -1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8753 3.3399 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8058 4.7119 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 42 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 7 1 0 0 0 0
3 9 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 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
7 8 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 11 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 15 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 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
15 41 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 43 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 2 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
4.2 InChl
InChI=1S/C20H26N2O2/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/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1
4.3 InChlKey
LJOQGZACKSYWCH-LHHVKLHASA-N
4.4 Canonical SMILES
CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O
4.5 lsomeric SMILES
CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
