3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-6.8439 3.0683 0.2296 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.5062 0.5317 -0.4738 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3820 -1.2380 -0.0506 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1341 -0.4783 -0.1403 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2939 -0.9062 0.5671 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8286 0.0097 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1891 -1.5087 -1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0368 -1.1586 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2979 -0.0820 0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6710 -1.6502 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8752 -0.9649 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0157 0.2182 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4675 1.5968 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3271 -0.1512 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4032 2.4581 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8804 2.2972 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1289 -1.9960 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5013 -0.1847 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3362 0.8379 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3991 -1.5555 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9549 1.1443 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4660 -1.2102 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3178 1.4360 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8289 -0.9185 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2547 0.4046 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6894 0.8630 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2867 0.2276 1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8607 -2.4425 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0654 -0.7069 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2280 -0.3492 -1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3484 -2.0911 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4171 -0.8171 1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6000 0.8916 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2367 -1.7614 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8212 -2.5582 -0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7237 -1.7954 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6573 -0.0422 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4618 1.6171 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4088 2.0142 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 2.1662 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1100 3.5112 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0489 2.6966 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5064 2.8583 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7551 -2.9919 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2738 -2.1829 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2308 1.9564 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1719 -2.2538 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5587 -1.7215 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3200 0.6169 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 19 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 2 0 0 0 0
17 44 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 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 25 2 0 0 0 0
24 25 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one
4.2 InChl
InChI=1S/C20H24ClN3O/c21-16-3-1-4-17(15-16)23-12-9-22(10-13-23)11-14-24-8-7-18-19(24)5-2-6-20(18)25/h1,3-4,7-8,15H,2,5-6,9-14H2
4.3 InChlKey
CQSQHUPRBBCQRE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=C(C=CN2CCN3CCN(CC3)C4=CC(=CC=C4)Cl)C(=O)C1
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
