3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
1.0483 3.3017 0.5039 S 0 0 0 0 0 0 0 0 0 0 0 0
5.4268 0.8530 0.2957 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1774 -2.5599 0.1770 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0562 -2.9633 0.8866 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6494 1.2001 0.1947 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3163 0.8758 -0.0083 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1318 1.0814 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8257 1.6485 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3712 -0.2483 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3635 1.6419 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1615 1.8614 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6403 -0.7983 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2681 -0.0868 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6300 2.9866 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4306 1.3115 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6701 -0.0184 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6559 -0.2142 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4758 -1.2042 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2514 -1.4588 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0712 -2.4489 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4589 -2.5762 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8907 -2.1845 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5717 -0.8583 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0099 2.8956 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3607 1.9073 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3486 3.7848 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2314 1.9178 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6726 -0.4061 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3952 -1.1614 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3318 -1.5578 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4549 -3.3195 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9226 -3.5454 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3361 -3.4958 0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 17 1 0 0 0 0
3 22 1 0 0 0 0
3 33 1 0 0 0 0
4 22 2 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 14 2 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
11 15 2 0 0 0 0
11 24 1 0 0 0 0
12 16 2 0 0 0 0
12 22 1 0 0 0 0
13 17 1 0 0 0 0
13 18 2 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 29 1 0 0 0 0
19 21 1 0 0 0 0
19 30 1 0 0 0 0
20 21 2 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoic acid
4.2 InChl
InChI=1S/C16H11FN2O2S/c17-12-6-1-2-7-13(12)18-16-19-14(9-22-16)10-4-3-5-11(8-10)15(20)21/h1-9H,(H,18,19)(H,20,21)
4.3 InChlKey
SSUFECODNVILSX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)NC2=NC(=CS2)C3=CC(=CC=C3)C(=O)O)F
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
