3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-1.0048 -3.1909 2.2955 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.2849 -3.9398 -0.2717 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4769 0.2512 0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8459 2.9507 -0.4045 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6821 0.3061 1.4416 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8867 0.5728 -0.6073 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2805 0.4187 -0.9372 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0456 -0.6236 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4829 -0.8035 -1.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2966 1.8504 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1501 0.3229 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1374 1.8763 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0461 -1.2325 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5816 -1.0397 -1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8455 -2.3723 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3810 -2.1793 -1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5133 1.7994 1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0759 1.9774 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5131 -2.8454 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8689 1.8242 1.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4316 2.0023 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8279 1.9256 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3647 0.1491 1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5970 1.3228 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5299 -0.8621 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2814 -1.7484 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8900 -0.7532 -2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4633 -0.8542 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4901 -0.5175 -2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9028 -2.5463 -2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7722 1.7225 2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7752 2.0404 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1776 1.7644 2.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1784 2.0815 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8835 1.9448 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3879 0.0995 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1564 -0.7636 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2707 1.0318 1.7641 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 11 1 0 0 0 0
3 23 1 0 0 0 0
4 10 2 0 0 0 0
5 11 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 19 2 0 0 0 0
16 19 1 0 0 0 0
16 30 1 0 0 0 0
17 20 1 0 0 0 0
17 31 1 0 0 0 0
18 21 2 0 0 0 0
18 32 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate
4.2 InChl
InChI=1S/C17H15ClFNO3/c1-11(17(22)23-2)20(13-8-9-15(19)14(18)10-13)16(21)12-6-4-3-5-7-12/h3-11H,1-2H3
4.3 InChlKey
RBNIGDFIUWJJEV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(=O)OC)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
