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
1.7628 0.0778 -0.0492 Si 0 0 0 0 0 0 0 0 0 0 0 0
-4.3708 -1.4435 0.1452 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8387 1.2677 -0.0417 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1895 -0.6759 0.0244 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1978 1.2898 -0.0963 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7930 1.8558 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4192 0.2985 -1.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1865 -0.8640 0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1963 2.4756 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1830 1.9146 2.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8896 1.5681 -2.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1395 -0.9179 -2.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8209 -1.2474 2.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6681 -2.1079 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0248 -0.0424 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0005 -2.0298 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0171 -1.0149 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3572 -2.2696 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3519 -0.5788 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5016 1.6527 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5881 0.7915 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1660 2.4732 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5076 0.4053 -1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0402 -0.1790 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1330 3.5334 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6943 2.4268 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8480 1.9896 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9507 2.9560 2.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2557 1.3443 2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8778 1.5629 2.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2670 1.6381 -3.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2071 2.4799 -2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7947 1.5723 -2.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6304 -0.7972 -3.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4938 -1.8581 -2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0652 -1.0314 -2.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6543 -1.7770 2.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6121 -0.3771 2.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9489 -1.9083 2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4438 -2.6242 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1351 -1.8366 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8795 -2.8358 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8116 -2.7390 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8192 -3.2443 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6674 2.7241 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 19 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
(4,5-difluoropyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane
4.2 InChl
InChI=1S/C16H24F2N2Si/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
HAFOIXWXVNRUNO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)[Si](C(C)C)(C(C)C)N1C=CC2=C(C(=CN=C21)F)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
