3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
7.0641 -1.5036 0.0081 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8927 2.0191 0.0205 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0024 2.8237 -1.2147 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0967 2.9719 1.0515 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5618 -1.2718 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6258 1.1414 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9534 -0.0637 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0126 1.1022 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6830 -0.1284 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4912 -0.1379 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9077 -1.3069 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2777 -0.2799 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8886 2.4408 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1865 -0.1613 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1899 -0.1857 1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0862 -0.2022 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5742 -2.5291 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5796 -0.2321 -1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5831 -0.2567 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7228 -0.3529 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7441 2.3691 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7267 -1.4380 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9693 -2.6027 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4846 0.8158 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3546 -1.5966 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8775 0.7405 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7475 -1.6716 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5089 -0.5031 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1890 2.3507 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2523 3.0807 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0334 2.9607 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6569 -0.1247 -2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6633 -0.1682 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7070 0.6900 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0037 -3.4561 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1056 -0.2489 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1122 -0.2929 2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4609 -3.5710 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7765 -2.5177 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4702 1.6504 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2392 -2.6400 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5934 -0.5615 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4931 3.6730 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 43 1 0 0 0 0
4 21 2 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
9 11 2 0 0 0 0
9 16 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 17 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
15 19 2 0 0 0 0
15 33 1 0 0 0 0
16 22 2 0 0 0 0
16 34 1 0 0 0 0
17 23 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 24 1 0 0 0 0
20 25 2 0 0 0 0
22 23 1 0 0 0 0
23 38 1 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
25 39 1 0 0 0 0
26 28 1 0 0 0 0
26 40 1 0 0 0 0
27 28 2 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid
4.2 InChl
InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)
4.3 InChlKey
PHEZJEYUWHETKO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=CC(=C2)F)N=C1C3=CC=C(C=C3)C4=CC=CC=C4F)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
