3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
-1.3976 2.4808 2.5124 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.3998 1.9372 -0.6364 Si 0 0 0 0 0 0 0 0 0 0 0 0
1.2550 -4.3712 -1.0542 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3070 -2.4866 -1.3168 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3353 -3.4817 0.6100 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9147 0.0362 -1.7005 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5055 1.0251 2.1479 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8773 -0.9318 -0.5108 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4799 -0.4304 0.9623 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8670 -1.9437 0.2462 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6795 0.1926 1.3436 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3590 3.3625 -1.9505 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8044 0.2536 -1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6261 3.2026 -1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6648 2.4338 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5039 1.8590 1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2985 -0.9524 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3661 -2.0440 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1465 -0.9037 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2050 -1.1909 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2796 -2.4507 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0105 -2.8894 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1302 -0.2463 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5068 -3.1727 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6321 0.9081 1.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7435 1.0675 1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1931 0.5083 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8932 0.7302 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2125 1.2343 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6127 1.6778 -1.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9319 2.1819 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6320 2.4038 -1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3917 0.2189 -2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8934 0.1711 -1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6463 2.9339 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4053 4.1946 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5844 3.2616 -2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9284 1.7049 -0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4038 3.4088 -0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5881 2.5020 -2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3188 2.8452 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7609 1.1655 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4956 1.5251 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6222 -1.8703 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7106 -0.9584 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6189 -2.9904 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6898 -2.0287 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3870 -3.7928 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3056 1.6655 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3690 1.8413 -2.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7237 2.7410 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1427 3.5234 -2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0986 3.8886 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 24 1 0 0 0 0
4 24 1 0 0 0 0
5 24 1 0 0 0 0
6 28 1 0 0 0 0
7 29 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 23 1 0 0 0 0
9 27 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 22 1 0 0 0 0
11 19 1 0 0 0 0
11 26 2 0 0 0 0
12 32 1 0 0 0 0
12 52 1 0 0 0 0
12 53 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
21 24 1 0 0 0 0
22 48 1 0 0 0 0
23 25 2 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 31 2 0 0 0 0
30 32 2 0 0 0 0
30 50 1 0 0 0 0
31 32 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluoroaniline
4.2 InChl
InChI=1S/C20H21ClF5N3O2Si/c1-32(2,3)5-4-30-10-29-9-12(20(24,25)26)17-15(8-16(21)28-19(17)29)31-18-13(22)6-11(27)7-14(18)23/h6-9H,4-5,10,27H2,1-3H3
4.3 InChlKey
PVARKZUMVVMKHJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C[Si](C)(C)CCOCN1C=C(C2=C1N=C(C=C2OC3=C(C=C(C=C3F)N)F)Cl)C(F)(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
