3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
6.5292 -2.1729 -1.1540 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8191 2.3329 0.3605 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2970 1.1404 0.2496 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4825 -0.2697 0.3355 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1579 0.1238 -0.7696 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1731 -0.8133 -0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1431 -0.5403 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8112 -0.5254 -1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6029 0.8594 0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3148 0.8734 -1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2076 0.4413 0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8955 1.1290 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6512 0.3041 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6084 0.7839 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8000 -1.4149 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5300 -1.0870 0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8599 -0.1892 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0467 2.1609 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4626 -2.7296 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7559 -0.5536 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3377 0.2557 -1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1295 -0.4730 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7114 0.3362 -1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6074 -0.0279 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0149 0.0558 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9403 -0.1860 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1530 -0.6483 0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5352 -1.3009 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0874 -1.2923 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8866 -0.6142 -2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3215 1.6013 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5600 1.0181 1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3284 1.0414 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9723 1.6148 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1858 -0.6196 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3121 0.5184 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5343 -2.3252 -2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3128 -1.7874 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8612 2.3826 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1046 2.3416 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5109 2.8996 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9807 -2.8080 1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1754 -2.9197 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7213 -3.5359 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4065 -0.8837 2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6568 0.5313 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8156 -0.7561 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0686 0.6823 -2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 37 1 0 0 0 0
2 12 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 25 3 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
7 9 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 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 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 19 1 0 0 0 0
16 38 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 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 24 2 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
4.2 InChl
InChI=1S/C20H23N3O2/c1-14-11-19(20(25)13-22-9-7-18(24)8-10-22)15(2)23(14)17-5-3-16(12-21)4-6-17/h3-6,11,18,24H,7-10,13H2,1-2H3
4.3 InChlKey
WFOUOZGIXDMUJU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(N1C2=CC=C(C=C2)C#N)C)C(=O)CN3CCC(CC3)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
