3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
6.9283 -1.8022 0.4487 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7233 -0.2485 -1.9394 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0290 0.7062 0.4943 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9911 2.2999 2.0599 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7648 0.9660 1.5042 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8089 1.0663 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7541 -0.3202 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4005 0.0778 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3944 0.1972 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5498 1.5742 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5163 1.5030 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4484 -1.1719 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6603 0.8915 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6848 -0.3790 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7241 2.7373 -0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9451 1.3720 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7332 -1.6283 -1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3487 -1.2365 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0089 3.2176 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1194 2.5351 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0521 -0.6717 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6910 -1.2583 -0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4379 -1.4728 1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7156 -2.6462 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4625 -2.8607 1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1011 -3.4474 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2640 1.2396 2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0187 -1.4973 -2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5092 -0.0010 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1640 -0.0591 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1317 3.2806 -1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2413 -2.2901 -1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1447 4.1231 -1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1177 2.9140 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0894 -1.1017 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4076 -0.6575 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7201 -1.0211 2.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4391 -3.1030 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7630 -3.4846 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1211 -4.5279 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 35 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 11 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 27 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 14 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
12 17 2 0 0 0 0
12 28 1 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
14 30 1 0 0 0 0
15 19 2 0 0 0 0
15 31 1 0 0 0 0
16 20 2 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 36 1 0 0 0 0
23 25 2 0 0 0 0
23 37 1 0 0 0 0
24 26 2 0 0 0 0
24 38 1 0 0 0 0
25 26 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-chloro-4-hydroxy-3-(3-phenoxyphenyl)-1H-quinolin-2-one
4.2 InChl
InChI=1S/C21H14ClNO3/c22-14-9-10-17-18(12-14)23-21(25)19(20(17)24)13-5-4-8-16(11-13)26-15-6-2-1-3-7-15/h1-12H,(H2,23,24,25)
4.3 InChlKey
FLVRDMUHUXVRET-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)OC2=CC=CC(=C2)C3=C(C4=C(C=C(C=C4)Cl)NC3=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
