3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
-1.5397 -0.1258 -0.0555 Si 0 0 0 0 0 0 0 0 0 0 0 0
5.1540 -0.7974 -0.0195 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0312 0.7470 0.0513 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5076 -1.1000 -0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4362 -1.9184 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0404 0.6793 0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1619 -0.3540 -1.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7864 -2.6466 0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8349 -1.9627 2.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6121 1.8994 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7176 1.0559 2.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5286 -1.5615 -2.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9715 0.9016 -2.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2296 0.2118 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0510 2.1089 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1415 1.2570 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3843 2.4537 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5064 0.9279 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8359 -1.3590 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8504 -0.4171 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7572 -2.4689 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8379 -0.0713 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2392 -0.5479 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6425 -3.7026 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2788 -2.6138 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4804 -2.2309 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5237 -2.9884 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0441 -1.3241 2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5613 -1.6846 2.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4305 2.3394 0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0488 1.6150 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8816 2.6913 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5939 1.5070 2.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4463 0.1900 2.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9006 1.7818 2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8910 -1.6364 -3.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7776 -2.5075 -2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4364 -1.4787 -2.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4435 0.7662 -3.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4022 1.8006 -2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9080 1.1036 -2.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8146 2.7509 0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7676 3.4597 0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2651 1.6995 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0802 -2.4140 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7130 -0.0058 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 20 1 0 0 0 0
2 46 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 14 2 0 0 0 0
4 19 1 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 1 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 2 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 20 2 0 0 0 0
19 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-5-ol
4.2 InChl
InChI=1S/C16H26N2OSi/c1-11(2)20(12(3)4,13(5)6)18-8-7-14-9-15(19)10-17-16(14)18/h7-13,19H,1-6H3
4.3 InChlKey
ZUSOZHLCLXPEGW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)[Si](C(C)C)(C(C)C)N1C=CC2=CC(=CN=C21)O
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
