3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
1.0327 -2.4905 -1.7648 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3476 -1.3233 -0.2352 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5089 -1.5675 1.1097 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2080 2.9627 -0.8746 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4620 -0.3343 0.8702 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6926 -0.5641 1.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9669 -0.8841 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5806 -1.7597 -0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7217 -2.0525 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3341 1.1173 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1277 -1.7637 -0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1329 -1.3207 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3596 -1.8813 -0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2821 1.9136 0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2624 1.6842 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6583 -1.4880 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3267 -0.2378 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4094 -2.2842 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4846 -0.3140 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1920 3.2340 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1714 3.7062 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0570 0.9551 -0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3898 0.7472 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9535 2.0249 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1014 1.9204 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6087 -0.5148 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4790 -1.4220 2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8611 0.2916 2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7562 -1.1552 1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3396 -0.0150 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8655 -0.9723 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3862 -2.6551 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4811 -2.9474 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6344 -2.2753 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1860 -0.2302 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1126 -1.6738 0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3855 -1.5444 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3036 -2.9777 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5284 1.5242 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0999 1.1322 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2613 -3.2956 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3813 3.8733 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2338 -1.9083 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1664 1.0534 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1467 4.7288 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2837 0.6668 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7503 2.9475 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7840 2.7638 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
3 43 1 0 0 0 0
4 15 1 0 0 0 0
4 21 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 14 1 0 0 0 0
10 15 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 20 2 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 22 2 0 0 0 0
18 41 1 0 0 0 0
19 23 2 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
21 45 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1H-indol-3-yl)-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propan-1-one
4.2 InChl
InChI=1S/C21H23N3O/c25-21(11-10-16-15-23-19-8-2-1-7-18(16)19)24-13-4-3-9-20(24)17-6-5-12-22-14-17/h1-2,5-8,12,14-15,20,23H,3-4,9-11,13H2/t20-/m0/s1
4.3 InChlKey
POBIZGDMMPXDST-FQEVSTJZSA-N
4.4 Canonical SMILES
C1CCN([C@@H](C1)C2=CN=CC=C2)C(=O)CCC3=CNC4=CC=CC=C43
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
