3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
-6.7964 2.0692 -0.8998 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-9.9071 1.3526 -1.2364 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.0514 -0.7546 1.6476 O 0 5 0 0 0 0 0 0 0 0 0 0
3.6077 0.8876 -0.9132 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4672 1.1901 0.9168 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3479 0.2802 0.7990 N 0 3 0 0 0 0 0 0 0 0 0 0
-5.1637 -0.1554 0.3038 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2647 1.0894 0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8539 -0.2491 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4113 1.1719 1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0932 1.0777 0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1742 -0.9972 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7373 0.4408 1.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0379 0.2088 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3195 1.0005 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5280 -0.4186 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4441 0.0990 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4235 0.5237 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0468 -1.6706 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7776 0.2258 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4006 -1.9685 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2661 -1.0205 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8107 0.2643 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2759 -1.0201 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1473 0.3476 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6307 -1.6624 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9204 0.9925 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4862 -0.9895 0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9297 -1.0992 -1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1604 -1.7389 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4769 0.5230 0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9595 0.6145 -1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1128 -0.9449 -0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0242 1.5173 2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5197 2.0263 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3429 1.8864 -0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8253 1.5098 1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5322 -1.2768 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0254 -1.9224 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6438 -0.3486 2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4843 1.1558 1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2345 -0.2677 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2571 -0.6003 0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6385 1.5124 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1346 1.7913 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1587 -0.3758 -1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6097 -0.6748 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3925 -2.4242 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7813 -2.9382 0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3183 -1.2701 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5386 -2.7292 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1133 -1.5738 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8217 2.0561 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5195 -1.3447 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1192 -1.2461 1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0986 -1.6930 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2469 -2.7950 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1716 2.1001 0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 20 1 0 0 0 0
3 6 1 0 0 0 0
4 17 1 0 0 0 0
4 23 1 0 0 0 0
5 31 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 25 1 0 0 0 0
8 31 1 0 0 0 0
8 58 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 48 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
23 27 2 0 0 0 0
23 29 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
24 30 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
28 31 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 30 2 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
M CHG 2 3 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
7-[4-[4-(2,3-dichlorophenyl)-1-oxidopiperazin-1-ium-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
4.2 InChl
InChI=1S/C23H27Cl2N3O3/c24-19-4-3-5-21(23(19)25)27-10-13-28(30,14-11-27)12-1-2-15-31-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
4.3 InChlKey
ZNYNDJDSFMRJPS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)NC2=C1C=CC(=C2)OCCCC[N+]3(CCN(CC3)C4=C(C(=CC=C4)Cl)Cl)[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
