3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 0 0 0 0 0 0999 V2000
-2.2969 -0.1919 -0.0574 Si 0 0 0 0 0 0 0 0 0 0 0 0
5.3477 0.8894 0.1596 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8691 0.8069 0.0544 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8228 -0.9008 -0.0995 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8631 0.4795 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8934 -0.4690 -1.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0414 -1.9705 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5770 0.8793 2.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5359 1.6474 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1574 -1.6164 -2.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8098 0.8000 -2.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3241 -2.8119 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4414 -1.9659 2.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4330 0.3820 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9046 2.1706 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2515 1.5014 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3941 2.6286 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6397 1.2907 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0983 -0.0194 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1685 -1.0447 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5580 -0.3115 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0195 -0.9257 -1.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9810 -1.2480 1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5932 -0.3369 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9503 -0.7548 -1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3162 -2.4594 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4897 1.2526 2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2337 0.0386 2.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8254 1.6725 2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8758 2.4995 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9445 1.3286 -0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3904 2.0143 0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0762 -1.4400 -2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3252 -2.5812 -2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5099 -1.7199 -3.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2664 0.6265 -3.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3169 1.6578 -2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7671 1.0928 -2.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0526 -2.4588 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8155 -2.8195 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0905 -3.8521 0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1905 -1.7526 2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6206 -1.2546 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0439 -2.9616 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8223 2.7358 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6893 3.6635 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3074 2.1404 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4872 -2.0790 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5388 -1.8890 -1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7876 -0.2491 -2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1052 -1.0761 -1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7131 -0.8074 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5086 -2.2333 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0677 -1.3920 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2878 0.6411 0.1403 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 21 1 0 0 0 0
2 55 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 20 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-5-yl]propan-2-ol
4.2 InChl
InChI=1S/C19H32N2OSi/c1-13(2)23(14(3)4,15(5)6)21-10-9-16-11-17(19(7,8)22)12-20-18(16)21/h9-15,22H,1-8H3
4.3 InChlKey
MXBIIYIIDGTFIP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)[Si](C(C)C)(C(C)C)N1C=CC2=CC(=CN=C21)C(C)(C)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
