3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
-6.2634 0.4595 -0.2041 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0601 2.9638 0.8255 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7246 -1.1310 -0.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0984 1.2620 -0.2831 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4768 -0.1061 0.8317 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5500 -0.2794 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4592 1.0908 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1687 -0.9532 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5716 -1.1730 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3808 1.9643 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1247 -0.0334 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0289 -0.9421 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0389 -1.4672 0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2720 -1.6100 -1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0296 1.8603 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2969 1.1196 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4851 1.4870 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4248 0.4443 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7669 -0.5427 0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7760 0.2450 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3954 -1.7238 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4178 -0.9315 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7361 -1.8995 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3663 -0.1037 -1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8505 -0.1167 -1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2116 0.9491 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3997 1.6436 0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2200 -1.8877 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8567 -1.2117 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4952 -1.0082 1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3252 -2.2326 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6457 2.2104 -1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2950 2.9069 0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1531 -0.5258 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3887 0.1709 -2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9248 -0.9488 1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0681 -1.2842 0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9149 -2.5415 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6350 -1.1832 -2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0944 -2.6897 -1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3040 -1.4481 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1776 0.5826 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6627 2.4063 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7686 -0.6174 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2536 1.0315 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8653 -2.4780 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2485 -2.8086 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3979 -0.4273 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4178 0.8354 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9031 0.0246 -2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 42 1 0 0 0 0
2 15 2 0 0 0 0
3 22 1 0 0 0 0
3 24 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 16 1 0 0 0 0
5 19 1 0 0 0 0
5 44 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 12 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 13 1 0 0 0 0
12 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 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
[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone
4.2 InChl
InChI=1S/C19H26N2O3/c1-19(2,23)12-13-6-8-21(9-7-13)18(22)17-11-14-10-15(24-3)4-5-16(14)20-17/h4-5,10-11,13,20,23H,6-9,12H2,1-3H3
4.3 InChlKey
OXSCPDKUZWPWFR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(CC1CCN(CC1)C(=O)C2=CC3=C(N2)C=CC(=C3)OC)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
