3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
3.2835 -0.1751 2.8751 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.3043 -0.2665 -2.3855 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8703 1.9786 -0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9280 2.3390 -0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1826 2.9837 -0.0398 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4439 0.0430 -0.0294 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1316 -0.2715 0.0328 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5608 1.6080 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6884 1.7099 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3745 0.8338 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1870 2.9337 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9729 1.1257 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3115 -0.2925 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0852 1.4100 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4796 -1.0039 1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4643 -0.9380 -1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7303 -0.5496 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8005 -2.3609 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7852 -2.2949 -1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9536 -3.0063 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8831 -1.9318 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8760 0.2293 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1587 -2.4846 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2404 -1.6190 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3239 -0.2462 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7661 3.8468 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7330 3.8316 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6902 -0.6386 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9354 -2.9322 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9038 -2.7973 -2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2035 -4.0628 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0169 -2.5879 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8773 1.3097 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3017 -3.5591 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2562 -2.0000 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
3 12 2 0 0 0 0
4 14 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 27 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
6 28 1 0 0 0 0
7 22 1 0 0 0 0
7 24 2 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
17 21 1 0 0 0 0
17 22 2 0 0 0 0
18 20 1 0 0 0 0
18 29 1 0 0 0 0
19 20 2 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 23 2 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
23 24 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(2-bromo-6-fluorobenzoyl)-N-pyridin-3-yl-1H-pyrrole-2-carboxamide
4.2 InChl
InChI=1S/C17H11BrFN3O2/c18-12-4-1-5-13(19)15(12)16(23)10-7-14(21-8-10)17(24)22-11-3-2-6-20-9-11/h1-9,21H,(H,22,24)
4.3 InChlKey
ATKCERYALDNMPL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C(=C1)Br)C(=O)C2=CNC(=C2)C(=O)NC3=CN=CC=C3)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
