3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 0 0 0 0 0 0999 V2000
3.4046 -1.8010 0.2554 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8410 0.7235 0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2330 0.0982 -1.6550 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0038 1.9817 -0.8021 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2819 -1.5215 -0.5687 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6685 0.3856 0.7430 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4186 -1.1687 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3024 -2.4059 0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8874 -0.6775 1.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1955 -0.0598 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0466 -0.9140 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0802 -1.6744 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0749 0.4602 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4500 0.3132 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3285 -1.0609 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3231 1.0738 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6106 1.8024 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7494 0.9575 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2557 2.5658 1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9896 0.9218 0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2476 -2.4910 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6654 -2.7679 -0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1827 -2.1822 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7550 -3.2268 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4222 0.3131 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7042 -0.5912 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1648 -1.3782 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9992 -2.7457 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7813 1.0770 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3965 2.1461 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9536 2.4702 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3851 1.4020 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9017 1.9064 1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4939 2.9566 1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8530 3.4001 0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3943 -0.4192 1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6618 0.0939 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9341 1.6059 1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3510 1.4585 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
3 10 2 0 0 0 0
4 18 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 21 1 0 0 0 0
6 18 1 0 0 0 0
6 20 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 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
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
13 16 2 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoate
4.2 InChl
InChI=1S/C14H19FN2O3/c1-5-20-13(19)14(2,3)17-9-6-7-10(11(15)8-9)12(18)16-4/h6-8,17H,5H2,1-4H3,(H,16,18)
4.3 InChlKey
GBQUYIPPBGFGPC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(C)(C)NC1=CC(=C(C=C1)C(=O)NC)F
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
