3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
3.1762 -2.8653 1.2076 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6761 1.4268 -0.3661 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6539 2.0011 1.2596 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6429 1.7036 -1.3204 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4113 -0.9897 0.1268 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4148 -1.5371 0.4427 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8492 0.0555 -0.6074 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4464 0.1056 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9101 -2.3651 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9344 -0.3295 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3925 -2.4221 0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7696 -0.7331 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6885 0.7047 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3313 0.4267 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3368 1.8952 0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7625 -1.8554 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4781 -0.1980 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5634 -1.6300 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5287 2.3727 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9207 -1.3686 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7801 -0.9217 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4625 1.2460 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2427 0.1091 0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2724 -1.0743 -1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2058 0.9946 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2352 -0.1888 -1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7021 0.8455 -0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9481 3.2391 1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0093 1.3523 -1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3873 0.4154 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7552 0.9739 -0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7432 -2.7440 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6365 -3.0211 0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8976 -0.5677 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6418 0.4936 -0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2228 -2.1036 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7694 -3.4500 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7367 1.1194 1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6633 1.6053 1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6194 2.7173 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1523 -2.5355 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1877 2.8506 -0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0930 3.1169 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5290 -2.0753 -1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4185 -0.6838 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8574 0.2272 1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9141 -1.8764 -1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6166 -0.3102 -2.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9063 3.1013 1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9907 3.6597 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4262 3.9389 1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2297 1.2819 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6350 2.1364 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2415 0.4041 -1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 22 2 0 0 0 0
3 25 1 0 0 0 0
3 28 1 0 0 0 0
4 27 1 0 0 0 0
4 29 1 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 16 1 0 0 0 0
7 17 1 0 0 0 0
7 22 1 0 0 0 0
7 45 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 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 14 2 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 21 1 0 0 0 0
17 20 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 22 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one
4.2 InChl
InChI=1S/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26)
4.3 InChlKey
ZVNYJIZDIRKMBF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C(=O)N2CCN(CC2)C3=CC4=C(C=C3)NC(=O)CC4)OC
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
