3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-4.1054 -2.2247 -1.4731 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.9591 -2.5523 1.4698 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8685 -0.6746 -0.4069 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4138 -1.7541 1.0086 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4735 1.9285 -1.3012 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5259 -0.1851 -0.7246 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6175 -1.0228 -1.1511 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6649 -0.8144 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0977 -2.3775 -1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6596 -1.1964 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5641 1.2366 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6740 -0.1900 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6093 1.9860 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6670 -1.1625 -1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6830 -1.0038 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9942 0.3254 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9110 0.8931 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8011 -1.7601 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8168 -1.6012 1.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6414 2.4084 0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6527 2.2510 -1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8758 -1.9794 0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7506 3.1171 1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7618 2.9598 -0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8107 3.3928 0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1033 -0.5305 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9360 -2.9792 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6489 -2.9700 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3879 -2.2903 -2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8938 -1.0243 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6023 -0.9774 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1324 -0.7000 1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6482 0.6868 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5144 -0.4688 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8272 1.1398 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5395 1.3495 2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0145 0.5102 1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5811 1.6818 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8765 -1.7691 2.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1818 2.1999 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6210 1.9195 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7885 3.4544 2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5874 3.1745 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6744 3.9445 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 22 1 0 0 0 0
3 10 1 0 0 0 0
3 12 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 11 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
11 13 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 30 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
15 19 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 22 2 0 0 0 0
19 22 1 0 0 0 0
19 39 1 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
21 24 2 0 0 0 0
21 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate
4.2 InChl
InChI=1S/C19H19ClFNO3/c1-12(2)25-19(24)13(3)22(15-9-10-17(21)16(20)11-15)18(23)14-7-5-4-6-8-14/h4-13H,1-3H3
4.3 InChlKey
IKVXBIIHQGXQRQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC(=O)C(C)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
