3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
4.2036 1.4341 2.2054 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.0756 3.8327 1.1825 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0269 0.8696 -1.8025 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8077 -1.7736 -2.2877 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6968 -2.7072 0.6024 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4454 -0.5188 0.0430 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0306 -2.6049 -0.1571 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 -1.3295 0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1438 -2.8402 0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9904 -0.3367 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9211 -1.8969 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9680 -3.6508 1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5419 -3.5870 1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9324 -3.8966 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2630 0.5460 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4438 -3.8832 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7024 1.5438 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6755 0.6440 -1.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5169 2.5914 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4899 1.6914 -2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9107 2.6651 -1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1772 -1.6068 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8256 -0.3662 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2921 -0.0860 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8625 1.2299 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7827 1.8730 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4602 1.9260 1.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2792 3.1783 -0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9536 3.2207 1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8629 3.8385 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4741 -1.0692 1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2078 -1.1802 0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4625 -3.8674 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4063 -2.6288 1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7118 0.6816 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6602 -0.4758 -1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8056 -2.2146 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9872 -1.9608 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3054 -4.6724 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1698 -3.4674 2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0074 -4.3445 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9642 -2.6347 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5448 -4.8836 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4739 -3.1668 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9245 -4.6198 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6735 -4.1585 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3554 -0.0999 -2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3421 -2.4534 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7953 1.7497 -3.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5449 3.4743 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2578 -0.7445 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5385 1.4552 2.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2125 3.6697 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4100 3.7445 2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2493 4.8456 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 19 1 0 0 0 0
3 23 1 0 0 0 0
3 26 1 0 0 0 0
4 22 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
7 22 1 0 0 0 0
7 48 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 47 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
27 52 1 0 0 0 0
28 30 1 0 0 0 0
28 53 1 0 0 0 0
29 30 2 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
4.2 InChl
InChI=1S/C23H25Cl2N3OS/c24-18-7-5-8-19(22(18)25)28-14-12-27(13-15-28)11-4-3-10-26-23(29)21-16-17-6-1-2-9-20(17)30-21/h1-2,5-9,16H,3-4,10-15H2,(H,26,29)
4.3 InChlKey
CPTSTFKVXWZGEV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CCCCNC(=O)C2=CC3=CC=CC=C3S2)C4=C(C(=CC=C4)Cl)Cl
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
