3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
3.5848 2.5916 0.1211 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.4347 0.1548 0.0528 Si 0 0 0 0 0 0 0 0 0 0 0 0
-0.0178 -0.8625 -0.0328 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6925 0.8321 0.0435 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1677 1.9014 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0117 0.5078 1.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0157 -0.5357 -0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4418 2.7560 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5810 1.8361 -2.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2576 1.6736 2.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9328 -0.7282 2.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7466 -0.9944 -2.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6934 -1.6674 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2888 -0.4503 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0681 -2.2298 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0949 -1.5820 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2251 -2.7032 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4852 -1.3854 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0396 0.9619 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9580 -0.0764 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4316 2.4078 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0662 0.8016 1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7378 0.2868 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2002 3.7831 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9241 2.8064 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1807 2.3823 -1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1758 2.8181 -2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2319 1.1125 -2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3391 1.6009 -2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5994 1.8204 3.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4203 2.6207 1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1780 1.4876 2.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3785 -0.5123 3.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4526 -1.5972 2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8916 -1.0249 2.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6673 -1.3766 -2.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4005 -0.1812 -2.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0035 -1.7972 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5566 -2.0478 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0901 -1.3074 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0402 -2.5191 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9918 -2.7868 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5089 -3.7444 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1748 -2.2209 -0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0272 0.1116 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 14 1 0 0 0 0
4 19 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 43 1 0 0 0 0
18 20 2 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
20 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6-chloropyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane
4.2 InChl
InChI=1S/C16H25ClN2Si/c1-11(2)20(12(3)4,13(5)6)19-10-9-14-7-8-15(17)18-16(14)19/h7-13H,1-6H3
4.3 InChlKey
NBRLRDAKWUNZIN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)[Si](C(C)C)(C(C)C)N1C=CC2=C1N=C(C=C2)Cl
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
