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
5.3467 1.3770 0.0430 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.7851 0.0971 0.0496 Si 0 0 0 0 0 0 0 0 0 0 0 0
4.3133 -1.5347 -0.1461 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2243 -0.6816 -0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1940 1.2621 0.0923 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7888 1.8739 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4342 0.3315 1.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2255 -0.8236 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1821 2.5158 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1808 1.9205 -2.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8832 1.5938 2.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1720 -0.8875 2.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8691 -1.2154 -2.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7252 -2.0584 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 -0.0673 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0556 -2.0386 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9769 -1.0553 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2974 -2.2997 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3183 -0.6403 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5033 1.6045 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5759 0.7263 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1507 2.4826 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5210 0.4553 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0683 -0.1254 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1027 3.5719 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6789 2.4765 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8429 2.0389 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9331 2.9576 -2.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2623 1.3360 -2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8823 1.5777 -2.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2574 1.6717 3.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1872 2.5096 2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7883 1.5807 2.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6589 -0.7573 3.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5420 -1.8227 2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0992 -1.0176 2.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7117 -1.7329 -2.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6483 -0.3496 -2.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0076 -1.8898 -2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5101 -2.5635 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1859 -1.7780 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9478 -2.7983 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8788 -2.7349 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7441 -3.2816 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6698 2.6769 0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 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 19 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
(5-bromo-4-fluoropyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane
4.2 InChl
InChI=1S/C16H24BrFN2Si/c1-10(2)21(11(3)4,12(5)6)20-8-7-13-15(18)14(17)9-19-16(13)20/h7-12H,1-6H3
4.3 InChlKey
AIJAFOFKGPWSSO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)[Si](C(C)C)(C(C)C)N1C=CC2=C(C(=CN=C21)Br)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
