3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
0.8189 -0.6757 1.3871 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5765 1.0685 1.2881 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7154 1.9301 -1.1615 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7633 0.2227 0.1763 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5762 -0.3729 -0.5724 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3530 0.6622 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0893 -0.3727 0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6824 0.8898 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5748 1.6075 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0856 -1.0557 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4399 2.3741 -1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1730 -1.0961 1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3745 -0.5225 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2869 -0.9061 -0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4506 -0.7617 1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2910 -1.9723 -0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9104 -1.8228 -1.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6214 -2.3560 -1.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1293 0.5513 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5451 0.8719 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2456 1.7364 0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5011 1.7305 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5523 2.3114 -1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2611 3.1959 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0259 -1.9062 2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5962 0.1822 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3072 -1.3155 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2823 -2.4167 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -2.1315 -2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3296 -3.0727 -2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1751 -0.7075 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0026 0.3950 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2748 1.9623 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8285 2.2357 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 19 2 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
3 23 1 0 0 0 0
4 8 2 0 0 0 0
4 15 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
5 31 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 12 1 0 0 0 0
9 11 2 0 0 0 0
9 22 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 24 1 0 0 0 0
12 15 2 0 0 0 0
12 25 1 0 0 0 0
13 14 2 0 0 0 0
13 26 1 0 0 0 0
14 17 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]prop-2-enamide
4.2 InChl
InChI=1S/C16H13N3O2/c1-2-15(20)19-11-4-3-5-12(10-11)21-14-7-9-18-16-13(14)6-8-17-16/h2-10H,1H2,(H,17,18)(H,19,20)
4.3 InChlKey
TWGXYNUNPUPABD-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CC(=O)NC1=CC(=CC=C1)OC2=C3C=CNC3=NC=C2
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
