3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-6.0276 2.7009 0.3274 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.0848 -2.9288 -2.8879 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.1164 -3.0465 2.5676 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.6360 1.1960 1.9384 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4804 3.6974 -2.0909 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5081 3.5917 0.0595 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1936 -2.9895 -0.0776 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2934 -0.9203 -0.0577 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7194 -0.7433 0.0860 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4091 1.1351 1.8536 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1795 1.1546 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7731 1.2685 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4810 -0.2057 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2569 -0.0053 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0235 2.4622 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1632 -2.3232 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2483 2.0620 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5263 2.4454 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1199 -3.0484 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5405 1.5487 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7082 0.1737 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2653 1.8010 0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1804 3.0748 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6818 -3.3657 -1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7704 -3.4179 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6587 1.7859 0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5737 3.0598 -1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3127 2.4155 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8946 -4.0524 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9832 -4.1047 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5453 -4.4217 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7643 -0.3542 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0726 3.1328 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7032 -0.2637 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0825 3.5500 -2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3978 2.4110 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3465 -4.3071 -2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5037 -4.3996 1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4898 -4.9561 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4190 1.1232 1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9349 0.6764 2.6202 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 25 1 0 0 0 0
4 22 1 0 0 0 0
5 23 1 0 0 0 0
6 15 2 0 0 0 0
7 16 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
9 21 2 0 0 0 0
10 26 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
14 32 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 33 1 0 0 0 0
18 22 1 0 0 0 0
18 23 2 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 21 1 0 0 0 0
21 34 1 0 0 0 0
22 26 2 0 0 0 0
23 27 1 0 0 0 0
24 29 1 0 0 0 0
25 30 2 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
27 35 1 0 0 0 0
28 36 1 0 0 0 0
29 31 2 0 0 0 0
29 37 1 0 0 0 0
30 31 1 0 0 0 0
30 38 1 0 0 0 0
31 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3-amino-2,6-difluorophenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone
4.2 InChl
InChI=1S/C21H10BrCl2F2N3O2/c22-9-6-10-11(19(30)17-14(25)4-5-15(27)18(17)26)8-29(20(10)28-7-9)21(31)16-12(23)2-1-3-13(16)24/h1-8H,27H2
4.3 InChlKey
QMAZRSUPTPGICQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C(=C1)Cl)C(=O)N2C=C(C3=C2N=CC(=C3)Br)C(=O)C4=C(C=CC(=C4F)N)F)Cl
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
