3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
-0.8316 -1.8902 -3.6028 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.5678 -1.7098 2.5022 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.3445 1.8257 -1.2609 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.8591 -2.0930 0.6541 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1114 0.4525 1.8512 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.8105 3.7428 -1.4970 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.5913 -2.9889 1.5298 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2807 -1.8971 -0.7188 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9724 3.8344 0.7865 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9023 1.7429 1.9407 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2443 1.1069 0.5483 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6642 -0.5833 1.4597 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2494 -0.7025 -1.0838 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1399 1.8475 0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3495 0.7684 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6530 0.3193 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3014 2.0274 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1724 -2.6575 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0437 2.6407 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4302 2.1075 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1830 0.5277 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0511 -4.0130 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8975 1.0219 0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4290 0.1073 -1.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5537 0.9714 1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2482 2.6990 -0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0009 1.1190 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5337 2.2048 -1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6139 -4.5064 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5378 -0.0227 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1477 -0.9525 -2.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4559 -1.3017 -1.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6104 -1.2746 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3966 0.2901 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5419 -2.2138 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3281 -0.6491 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4004 -1.9012 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8283 -2.7083 1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5786 -1.9150 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5433 2.7426 1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6828 -4.7487 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4120 -3.9518 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2648 -0.6436 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4477 0.4130 -1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0094 0.7539 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1712 2.6671 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9590 -3.8072 -0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2377 -4.6222 0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5472 -5.4783 -0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9400 -2.1247 -2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6114 -3.1941 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0044 -0.4219 -1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1254 -2.6326 -0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 33 1 0 0 0 0
3 34 1 0 0 0 0
4 7 2 0 0 0 0
4 8 2 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
5 23 1 0 0 0 0
6 26 1 0 0 0 0
9 19 2 0 0 0 0
10 25 2 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 25 1 0 0 0 0
12 21 1 0 0 0 0
12 43 1 0 0 0 0
13 16 1 0 0 0 0
13 32 2 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 16 2 0 0 0 0
15 24 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
20 23 1 0 0 0 0
20 26 2 0 0 0 0
21 23 2 0 0 0 0
21 27 1 0 0 0 0
22 29 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
24 31 2 0 0 0 0
24 44 1 0 0 0 0
25 30 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 33 2 0 0 0 0
30 34 1 0 0 0 0
31 32 1 0 0 0 0
32 50 1 0 0 0 0
33 35 1 0 0 0 0
34 36 2 0 0 0 0
35 37 2 0 0 0 0
35 51 1 0 0 0 0
36 37 1 0 0 0 0
36 52 1 0 0 0 0
37 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
4.2 InChl
InChI=1S/C24H16BrCl2F2N3O4S/c1-2-8-37(35,36)31-18-7-6-17(28)20(21(18)29)22(33)14-11-32(23-13(14)9-12(25)10-30-23)24(34)19-15(26)4-3-5-16(19)27/h3-7,9-11,31H,2,8H2,1H3
4.3 InChlKey
UNMVKSILGFGKIZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CN(C3=C2C=C(C=N3)Br)C(=O)C4=C(C=CC=C4Cl)Cl)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
