3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
5.3749 -3.7287 0.6037 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0982 5.0607 -0.4883 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0764 5.1398 0.4232 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8747 4.7578 -1.7142 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4951 0.7060 -0.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3039 -0.0460 0.4639 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3821 -4.1728 0.3476 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9202 -4.5636 -1.2796 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8190 0.9647 0.0797 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2964 2.2443 -0.1950 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0187 2.3034 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2603 3.0361 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4222 0.8997 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6449 -0.1421 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2268 2.7714 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4450 1.9778 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1751 -1.4149 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7316 0.2914 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3288 4.5003 -0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9568 0.0026 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5515 2.4348 0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0066 -2.5284 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4206 1.3179 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0410 -1.0784 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7882 -1.1110 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3132 -2.3764 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2858 -1.6123 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0985 -1.8898 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4673 -3.8309 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5851 -2.9438 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3978 -3.2213 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6412 -3.7482 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4404 3.8241 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1798 -1.5587 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3478 0.9775 0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7488 3.4236 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4229 1.2826 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8033 -0.9758 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0427 -1.0118 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1212 -1.5180 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5531 -3.3545 0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6635 -3.8478 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8743 -4.7848 -0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0246 -5.0497 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 19 1 0 0 0 0
3 19 1 0 0 0 0
4 19 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 13 2 0 0 0 0
7 29 1 0 0 0 0
7 44 1 0 0 0 0
8 29 2 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 12 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 19 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
16 21 2 0 0 0 0
17 22 1 0 0 0 0
17 34 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
20 25 2 0 0 0 0
20 35 1 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
22 26 2 0 0 0 0
22 29 1 0 0 0 0
23 37 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 26 1 0 0 0 0
25 38 1 0 0 0 0
27 30 1 0 0 0 0
27 39 1 0 0 0 0
28 31 2 0 0 0 0
28 40 1 0 0 0 0
30 32 2 0 0 0 0
30 41 1 0 0 0 0
31 32 1 0 0 0 0
31 42 1 0 0 0 0
32 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-5-[(4Z)-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
4.2 InChl
InChI=1S/C22H12ClF3N2O4/c23-17-8-6-13(10-15(17)21(30)31)28-20(29)16(19(27-28)22(24,25)26)11-14-7-9-18(32-14)12-4-2-1-3-5-12/h1-11H,(H,30,31)/b16-11-
4.3 InChlKey
RSLFQCNAOMQAIH-WJDWOHSUSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC=C(O2)C=C3C(=NN(C3=O)C4=CC(=C(C=C4)Cl)C(=O)O)C(F)(F)F
4.5 lsomeric SMILES
C1=CC=C(C=C1)C2=CC=C(O2)/C=C\3/C(=NN(C3=O)C4=CC(=C(C=C4)Cl)C(=O)O)C(F)(F)F
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
