3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
-9.3197 -0.5819 0.3599 S 0 0 1 0 0 0 0 0 0 0 0 0
4.2384 -1.8922 0.5846 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7630 -0.2924 1.7635 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9181 3.4762 0.4732 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6896 -0.5806 -0.5771 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3904 0.3188 -0.3399 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3932 1.7513 0.5150 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2347 -0.2025 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7459 -1.1767 -1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3665 0.8174 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8937 -0.1888 -1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5745 -1.5135 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6818 0.8560 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7074 -0.7553 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8882 -1.7113 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7917 0.0688 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8703 2.2212 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0664 0.6394 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1632 -0.9704 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8090 -1.3611 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1554 2.7839 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2701 1.9900 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0371 -1.8457 0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4946 -1.4152 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7973 -0.0751 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0799 0.4011 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4685 -2.2724 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0624 -0.4523 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7508 -1.7940 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3919 0.0862 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6375 2.2973 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6684 1.3739 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6126 -1.0863 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4661 0.2518 1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3462 -1.4536 -2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1322 -2.0929 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8051 1.0020 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9659 1.7701 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5565 0.6527 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6944 -0.6996 -2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7912 -2.2849 0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3919 -2.0423 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5914 -0.1888 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9304 -0.0290 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0555 -2.2691 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6670 -2.4646 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0250 2.8687 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3589 -0.2255 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0238 -0.4581 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9090 -1.9577 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2822 3.8470 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2625 2.4267 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2205 -2.8809 0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0693 0.6097 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2338 -3.3169 -0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4959 -2.4770 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6640 2.3517 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1513 -0.5770 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6523 1.7819 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 18 1 0 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
4 31 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 13 1 0 0 0 0
7 26 1 0 0 0 0
7 31 1 0 0 0 0
7 57 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
17 47 1 0 0 0 0
18 22 2 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 23 2 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 2 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
29 56 1 0 0 0 0
30 32 2 0 0 0 0
30 58 1 0 0 0 0
31 32 1 0 0 0 0
32 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[4-[4-(1-oxo-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
4.2 InChl
InChI=1S/C25H27N3O3S/c29-25-9-7-19-6-8-20(18-22(19)26-25)31-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-32(24)30/h3-10,17-18H,1-2,11-16H2,(H,26,29)
4.3 InChlKey
VJYXYAVCCLPIPM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C5C=CS(=O)C5=CC=C4
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
