3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
1.9551 2.2164 -0.7945 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1577 0.9256 0.9534 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.1433 -4.0690 -0.7773 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5151 0.2543 -1.7963 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5353 -3.2935 0.8368 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2465 0.6503 2.1430 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1730 -1.6909 -0.4454 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7363 -0.6092 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3849 -1.7158 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5404 0.4754 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8468 1.2503 1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5731 -0.4741 1.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0533 -0.4596 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7150 -3.0763 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0384 0.8733 -1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6296 2.4080 0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4078 -0.0891 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8228 2.0291 -1.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1126 2.7831 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7936 1.2504 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2887 -1.0857 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0602 1.5932 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5554 -0.7430 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9411 0.5966 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4872 -1.5471 -1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7648 -2.5518 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7111 -1.8783 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0395 -1.0742 2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2963 0.9914 3.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8236 0.3000 -2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8557 2.9957 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2095 2.3409 -2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7238 3.6774 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0217 -2.1377 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4750 -4.9539 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3606 2.6359 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2430 -1.5186 0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 24 1 0 0 0 0
3 14 1 0 0 0 0
3 35 1 0 0 0 0
4 13 2 0 0 0 0
5 14 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
12 28 1 0 0 0 0
13 17 1 0 0 0 0
15 18 1 0 0 0 0
15 30 1 0 0 0 0
16 19 1 0 0 0 0
16 31 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 34 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(2,4-difluorophenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid
4.2 InChl
InChI=1S/C18H13F2NO3/c19-10-5-6-12(15(20)7-10)17(22)8-13(18(23)24)14-9-21-16-4-2-1-3-11(14)16/h1-7,9,13,21H,8H2,(H,23,24)
4.3 InChlKey
BOKQALWNGNLTOC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)C(CC(=O)C3=C(C=C(C=C3)F)F)C(=O)O
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
