3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
0.3959 -2.7480 -2.8136 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.7758 -0.3458 0.3657 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3484 0.8351 1.8898 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1568 3.3502 -1.8437 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9738 -0.6146 1.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8372 -0.2518 -1.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4272 3.0362 0.7564 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9908 1.0311 1.0396 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7781 -0.9238 1.4904 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1352 -2.7810 0.0972 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5985 -1.6132 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0559 -2.9761 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9215 1.6254 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4560 0.6759 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4347 2.0889 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2015 -0.5176 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6080 1.5079 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8423 1.9627 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0416 -1.4955 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4304 0.3957 1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1922 2.3240 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0615 -4.0637 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1636 2.7874 -1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1498 2.9051 -1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3501 -0.8934 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4063 -2.2139 -1.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2935 -3.0871 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4828 -1.6117 1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6445 -1.3482 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0346 -3.2236 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1820 -2.9601 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8181 0.9811 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9090 1.0136 2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2113 2.4354 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0792 -3.8640 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9435 -4.1337 1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4069 -5.0349 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4713 -1.4026 2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3605 3.4512 -2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6742 -0.1869 -1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3596 -4.1237 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 17 1 0 0 0 0
4 23 1 0 0 0 0
7 18 2 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 38 1 0 0 0 0
10 19 1 0 0 0 0
10 27 2 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 22 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 17 2 0 0 0 0
13 21 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 20 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 23 2 0 0 0 0
16 19 2 0 0 0 0
16 25 1 0 0 0 0
20 33 1 0 0 0 0
21 24 2 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
24 39 1 0 0 0 0
25 26 2 0 0 0 0
25 40 1 0 0 0 0
26 27 1 0 0 0 0
27 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
4.2 InChl
InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
4.3 InChlKey
YZDJQTHVDDOVHR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)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
