3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
-2.4210 -3.1252 -0.3468 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.8345 -2.5140 -0.1914 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1766 -1.4389 -0.6624 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6018 0.3368 0.7147 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5223 1.3183 0.2711 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1153 -0.1949 0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8384 0.6442 0.1834 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1291 2.7337 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2193 3.3989 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6654 3.7925 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5526 0.2854 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8663 0.9997 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9787 -1.0508 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8289 0.5371 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7504 -0.5037 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8080 -0.2047 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6700 0.7118 -1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3755 -0.2297 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4317 -1.3656 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3150 -0.3619 1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1823 0.5231 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0545 -2.0929 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3099 -1.8146 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8309 -0.3845 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0055 2.9944 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5126 4.0992 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0903 2.8782 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2996 3.5086 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9044 4.7555 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5114 1.8642 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2139 1.5374 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5923 0.7293 1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4486 -1.0306 1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2140 0.5148 -1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4432 1.7512 -0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5437 -1.3675 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8191 -0.2580 2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5881 1.2814 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4075 -0.4559 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3949 -3.1182 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8419 0.5051 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1477 -1.5754 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 19 2 0 0 0 0
3 24 1 0 0 0 0
3 42 1 0 0 0 0
4 24 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 41 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
9 10 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 13 1 0 0 0 0
11 14 2 0 0 0 0
12 18 2 0 0 0 0
12 30 1 0 0 0 0
13 19 1 0 0 0 0
13 22 2 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 23 2 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 21 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 24 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 23 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-cyclopropyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C17H18ClN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
4.3 InChlKey
OSHQUWATYOBFNE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)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
