3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
-0.0883 -0.0974 -2.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7214 -0.1565 0.6268 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2522 -0.0844 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1442 -0.9281 -1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3498 -0.7013 1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8665 1.3293 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1913 -0.0424 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5862 -0.9403 -0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8185 -0.7261 1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3165 1.2389 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8401 1.2885 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0706 -1.2317 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0958 1.5448 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2726 -1.0059 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1729 2.2382 -1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6653 -2.5355 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6842 2.7508 1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0696 -2.0839 0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7612 3.4441 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4622 -3.6137 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0169 3.7003 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6643 -3.3877 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1795 -0.5076 -2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8535 -1.9683 -1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9904 -1.7331 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7987 -0.1424 1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3597 2.0015 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8621 1.8062 -1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9130 -1.9725 -0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2721 -0.5461 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9314 -0.1717 2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1244 -1.7547 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9959 1.6852 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4396 1.8391 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5419 -0.8818 -2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8852 0.8378 1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7275 -0.0421 0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9877 2.0770 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2058 -2.7788 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8892 2.9483 2.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0175 -1.9093 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0202 4.1840 -1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1573 -4.6285 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4764 4.6386 0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2895 -4.2267 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 35 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
15 19 2 0 0 0 0
15 38 1 0 0 0 0
16 20 2 0 0 0 0
16 39 1 0 0 0 0
17 21 2 0 0 0 0
17 40 1 0 0 0 0
18 22 2 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-azabicyclo[2.2.2]octan-4-yl(diphenyl)methanol
4.2 InChl
InChI=1S/C20H23NO/c22-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-11-14-21(15-12-19)16-13-19/h1-10,22H,11-16H2
4.3 InChlKey
VUUAKOZGGDHCRP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN2CCC1(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
4.5 lsomeric SMILES
-
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
