3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
7.5646 -1.9537 -0.4906 Cl 0 0 0 0 0 0 0 0 0 0 0 0
10.3185 -0.3393 -0.1033 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9430 0.4092 1.4282 O 0 5 0 0 0 0 0 0 0 0 0 0
5.2005 -1.3244 -1.0525 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.8681 -0.9064 -0.9826 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6619 -1.0069 1.0972 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1665 -0.5950 0.5203 N 0 3 0 0 0 0 0 0 0 0 0 0
5.0406 -0.3005 -0.1481 N 0 3 0 0 0 0 0 0 0 0 0 0
-8.4824 -0.9690 0.3734 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6306 -0.0167 -0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2170 -1.5534 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9910 0.6573 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5786 -0.8826 1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8730 -1.3343 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3727 0.4164 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2408 -0.4031 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5621 -1.1341 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5765 -0.2611 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3467 1.7719 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6666 -0.1720 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7771 0.4293 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5473 2.4623 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7625 1.7910 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0382 -0.2429 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4356 1.1241 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3524 -0.2566 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7593 1.8155 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1598 -0.9423 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1116 1.1330 -0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6015 1.1384 0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3089 1.8145 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6573 -0.3686 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6470 -0.8412 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9074 0.7405 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8614 -1.9021 2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2458 -2.3958 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3427 1.0294 -1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8618 1.4726 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5479 -0.0496 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3363 -1.6042 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0642 -2.1248 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6244 -1.7923 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0152 0.0944 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4002 0.3887 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8675 -1.6660 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4368 -1.9043 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4530 2.3581 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3974 0.3252 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7724 0.5795 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5373 3.5207 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6882 2.3448 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6156 2.8686 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2810 1.7816 -1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0968 -2.0156 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2713 1.7069 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6218 1.5365 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1877 1.3438 1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3615 2.8812 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4285 -1.9836 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 21 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
5 20 1 0 0 0 0
5 24 1 0 0 0 0
6 32 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 26 1 0 0 0 0
9 32 1 0 0 0 0
9 59 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 20 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 31 1 0 0 0 0
26 28 1 0 0 0 0
27 30 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 32 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
M CHG 4 3 -1 4 -1 7 1 8 1
4. 国际命名与标识
4.1 IUPAC Name
7-[4-[4-(2,3-dichlorophenyl)-1,4-dioxidopiperazine-1,4-diium-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
4.2 InChl
InChI=1S/C23H27Cl2N3O4/c24-19-4-3-5-21(23(19)25)28(31)13-11-27(30,12-14-28)10-1-2-15-32-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
4.3 InChlKey
QMMBGUILKWQHOA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)NC2=C1C=CC(=C2)OCCCC[N+]3(CC[N+](CC3)(C4=C(C(=CC=C4)Cl)Cl)[O-])[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
