3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
-0.9564 -3.2174 -0.9852 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8828 1.2985 -1.8665 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6274 0.1202 0.8266 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6648 2.5239 0.4027 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3442 0.8442 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9344 0.4255 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8215 1.2774 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1218 -0.9497 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0678 1.2334 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5806 0.9827 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3014 2.5623 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0042 -1.8446 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3921 1.0008 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4242 -1.4070 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1291 0.6748 1.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4653 -0.4887 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7521 0.7110 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4891 0.3854 1.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3006 0.4034 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4436 -2.5389 1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3388 -2.1232 -1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6292 -3.3213 0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7942 1.2905 -2.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3986 0.1568 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8005 3.5040 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2793 3.3244 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6353 -2.4587 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5114 0.6542 2.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4872 -0.8277 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3865 0.7219 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9105 0.1453 2.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -2.4717 2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5410 -1.7416 -2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2370 -3.9481 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2173 1.5484 -3.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5657 2.0611 -2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2103 0.2923 -3.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4229 1.1617 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0693 -0.6043 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4291 -0.0931 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 22 1 0 0 0 0
2 13 1 0 0 0 0
2 23 1 0 0 0 0
3 19 1 0 0 0 0
3 24 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 26 1 0 0 0 0
5 9 2 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 25 1 0 0 0 0
12 20 1 0 0 0 0
12 21 2 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 18 2 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
4.2 InChl
InChI=1S/C19H16N2O2S/c1-22-13-3-4-15(17(9-13)23-2)16-10-21-19-18(16)14(5-7-20-19)12-6-8-24-11-12/h3-11H,1-2H3,(H,20,21)
4.3 InChlKey
WEHOIIGXTMKVRG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)C2=CNC3=NC=CC(=C23)C4=CSC=C4)OC
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
