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
-4.5977 -1.6634 0.1526 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.7740 0.0636 -0.0481 Si 0 0 0 0 0 0 0 0 0 0 0 0
-4.8046 1.3702 -0.0421 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1885 -0.6645 0.0232 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1669 1.3239 -0.0881 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8348 1.8356 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4310 0.2853 -1.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1833 -0.9078 0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2481 2.4320 0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2282 1.8951 2.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9213 1.5680 -2.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1298 -0.9203 -2.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8136 -1.2948 2.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6430 -2.1543 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0155 -0.0114 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0234 -2.0158 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0234 -0.9683 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3839 -2.2339 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3509 -0.5107 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4646 1.7078 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5648 0.8638 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2169 2.4677 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5212 0.3736 -1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0482 -0.2374 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2028 3.4888 1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7437 2.3815 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8929 1.9305 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0145 2.9385 2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2911 1.3404 2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9178 1.5257 2.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2983 1.6386 -3.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2546 2.4710 -2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8266 1.5905 -2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6210 -0.8013 -3.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4693 -1.8690 -2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0535 -1.0149 -2.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6388 -1.8416 2.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6207 -0.4254 2.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9307 -1.9411 2.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4108 -2.6874 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1132 -1.8844 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8422 -2.8677 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7771 -2.7383 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8560 -3.2043 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6129 2.7822 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 21 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 15 2 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 23 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-chloro-5-fluoropyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane
4.2 InChl
InChI=1S/C16H24ClFN2Si/c1-10(2)21(11(3)4,12(5)6)20-8-7-13-15(17)14(18)9-19-16(13)20/h7-12H,1-6H3
4.3 InChlKey
FMYVOYPAUVIMAU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)[Si](C(C)C)(C(C)C)N1C=CC2=C(C(=CN=C21)F)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
