3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
-0.4913 -3.3412 2.1123 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0957 -4.2798 -0.6381 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3230 3.2531 0.0491 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1399 0.4928 0.2031 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8194 1.3256 1.8392 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7832 1.1647 -0.2923 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1238 1.6642 -0.4509 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5520 -0.2804 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3295 2.0271 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6746 1.2929 -1.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6563 1.3943 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0462 1.1581 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6298 -0.9986 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2751 -0.7975 -1.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4082 -2.3733 0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0535 -2.1721 -1.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4326 1.2175 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0963 0.9917 1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1202 -2.9600 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6870 0.6195 -0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3508 0.3938 1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1461 0.2078 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1189 2.7580 -0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6374 1.7882 -1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9973 1.6233 -2.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8431 0.2179 -1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8431 -0.5322 1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2136 -0.1874 -2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1732 -2.6286 -2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0832 1.5378 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4840 1.1355 2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3063 0.4748 -1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7084 0.0732 2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1228 -0.2579 0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7022 0.1786 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 19 1 0 0 0 0
3 9 2 0 0 0 0
4 12 1 0 0 0 0
4 35 1 0 0 0 0
5 12 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 23 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 19 2 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
17 20 1 0 0 0 0
17 30 1 0 0 0 0
18 21 2 0 0 0 0
18 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoic acid
4.2 InChl
InChI=1S/C16H13ClFNO3/c1-10(16(21)22)19(12-7-8-14(18)13(17)9-12)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22)
4.3 InChlKey
YQVMVCCFZCMYQB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(=O)O)N(C1=CC(=C(C=C1)F)Cl)C(=O)C2=CC=CC=C2
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
