3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-3.5761 0.7326 0.7195 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7798 1.8716 1.9839 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0874 3.0793 -1.5967 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5463 3.4565 1.3984 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4333 -0.0671 1.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7906 0.7296 1.5106 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0376 2.3415 0.4238 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6970 0.2664 -0.2290 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9312 -1.9838 -0.6212 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6693 -5.1807 -0.8444 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8954 2.2024 1.1023 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8407 1.2064 0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0005 0.2344 -0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5613 -0.1553 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6771 2.4684 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7389 -0.7128 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7190 2.5278 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1621 1.4371 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6097 2.2837 0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4394 -0.9944 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8548 2.8975 -1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0815 1.1449 -1.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4373 -1.2230 -0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5834 -2.3211 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5412 2.9567 -1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2544 3.1418 -1.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8187 -2.7460 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4669 -3.2357 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5221 -3.0850 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3481 -4.2905 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5846 -3.9808 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6117 -5.0022 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5535 1.8282 2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0922 0.3216 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7751 2.3254 0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7364 3.0070 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6516 0.1437 -0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5003 -0.5901 0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3808 0.8070 -2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7428 2.1783 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9781 1.1499 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6712 -1.5482 -1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6471 -1.8763 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3273 -1.3819 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3970 3.1513 -2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1156 3.4760 -2.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6572 3.9492 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9961 -3.7756 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4888 -2.3010 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0583 -4.4684 -1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3644 -3.8857 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4184 -5.7277 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 19 1 0 0 0 0
3 21 1 0 0 0 0
4 11 1 0 0 0 0
4 47 1 0 0 0 0
7 17 1 0 0 0 0
7 36 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
8 37 1 0 0 0 0
9 16 1 0 0 0 0
9 27 2 0 0 0 0
10 30 1 0 0 0 0
10 32 2 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 20 1 0 0 0 0
15 19 1 0 0 0 0
15 21 2 0 0 0 0
17 19 2 0 0 0 0
17 25 1 0 0 0 0
18 35 1 0 0 0 0
20 24 2 0 0 0 0
20 38 1 0 0 0 0
21 26 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
25 26 2 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
31 32 1 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-2-sulfonamide
4.2 InChl
InChI=1S/C22H20F2N4O3S/c1-12(2)32(30,31)28-18-6-5-17(23)19(20(18)24)21(29)16-11-27-22-15(16)8-14(10-26-22)13-4-3-7-25-9-13/h3-12,21,28-29H,1-2H3,(H,26,27)
4.3 InChlKey
RFOLFQUFLMPFQA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)S(=O)(=O)NC1=C(C(=C(C=C1)F)C(C2=CNC3=C2C=C(C=N3)C4=CN=CC=C4)O)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
