3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-2.3101 -2.9918 -0.4670 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9217 -2.2739 -0.3064 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2331 -1.3447 0.5103 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6476 0.7574 -0.2892 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0694 -0.0940 0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8099 0.6770 0.2152 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5361 1.5124 0.3081 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7576 -0.1678 1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6474 0.8374 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2613 -0.3510 1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1555 0.6194 -1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6981 -0.3713 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5914 0.4748 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7991 0.6846 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0408 -0.8487 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2296 -1.6636 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1400 -1.9070 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0544 2.8738 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 -1.1393 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8865 1.2151 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4221 0.0050 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8852 3.6159 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8800 -0.1197 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5609 0.7502 1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3777 -1.0082 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1901 0.6876 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4438 1.8709 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4688 -1.3468 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7644 -0.2947 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5803 1.3933 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3602 -0.3471 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8104 0.5199 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2147 1.6762 0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5041 -2.9185 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1479 2.9221 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7965 3.4234 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5109 2.0907 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8256 3.6483 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1342 3.1371 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5655 4.6462 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2064 -1.4669 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 19 2 0 0 0 0
3 23 1 0 0 0 0
3 41 1 0 0 0 0
4 23 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 32 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-chloro-1-ethyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C16H18ClN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
4.3 InChlKey
IKDSIKIBLPIUKA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)Cl)C(=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
