3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-5.9409 0.2603 2.6489 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.7620 2.2266 0.7714 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6885 -2.2118 -1.1986 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5538 -1.6454 1.4466 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0167 -2.7181 -0.9150 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9903 -0.4279 -0.5389 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2506 0.1711 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8476 0.9734 -1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8977 -0.0495 0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0920 1.5549 -1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1779 1.2261 -2.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1420 0.5321 1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7392 1.3343 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5582 -0.2231 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2892 -1.2392 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4143 -1.0990 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5408 1.1161 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6581 -0.7349 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0128 -1.6878 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1830 -0.8257 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6233 1.9435 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7406 0.0924 0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7231 1.4316 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4854 -0.6599 1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5717 2.1825 -1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5585 -0.2358 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2144 1.7247 -2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0246 0.2867 -3.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7803 1.8754 -3.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7084 1.7938 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6951 1.5327 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6866 -1.7759 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9944 0.0497 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6107 2.9860 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5969 -0.3053 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8742 -2.7195 -1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 36 1 0 0 0 0
4 15 2 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 26 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 24 1 0 0 0 0
10 13 2 0 0 0 0
10 25 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
17 31 1 0 0 0 0
18 22 2 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
20 33 1 0 0 0 0
21 23 2 0 0 0 0
21 34 1 0 0 0 0
22 23 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-N-(5-chloro-2-methylphenyl)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enamide
4.2 InChl
InChI=1S/C17H13ClFNO3/c1-10-2-5-12(18)8-14(10)20-17(23)16(22)9-15(21)11-3-6-13(19)7-4-11/h2-9,21H,1H3,(H,20,23)/b15-9-
4.3 InChlKey
FKGPCOZLGSAHRR-DHDCSXOGSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)Cl)NC(=O)C(=O)C=C(C2=CC=C(C=C2)F)O
4.5 lsomeric SMILES
CC1=C(C=C(C=C1)Cl)NC(=O)C(=O)/C=C(/C2=CC=C(C=C2)F)\O
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
