3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 0 0 0 0 0 0999 V2000
-4.8218 1.3215 2.1791 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7763 -1.6162 -0.5532 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5534 0.5581 -0.9466 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0945 2.6819 0.2934 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5662 0.1905 -0.0131 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5692 -1.8898 0.6867 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3402 3.7648 1.0733 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1375 3.3471 -0.2743 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6652 0.0071 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5520 -1.3407 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3997 -0.4460 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8867 0.8340 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8520 -0.3937 -1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5197 -2.3474 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9509 1.8812 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0478 0.5826 -1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2076 2.4513 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1503 1.3530 -1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3553 -3.6707 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9415 0.3007 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4971 -2.8056 1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3306 -4.5832 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4252 -4.1505 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5567 0.8734 1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7159 -0.1625 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5673 4.1162 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6591 -2.3062 1.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9463 0.9829 1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1057 -0.0531 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7209 0.5196 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2255 -2.5156 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0255 0.2052 -2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2214 -1.4081 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1462 2.1528 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9994 -0.2541 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0342 0.5478 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9967 1.1481 -2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5078 -4.0121 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2392 -5.6292 -0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1929 -4.8528 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2821 -0.6116 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0632 4.9659 1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6967 -2.8025 2.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5820 -1.2275 2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5948 -2.4958 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4250 1.4288 2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7094 -0.4129 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8029 0.6051 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
2 31 1 0 0 0 0
3 9 1 0 0 0 0
3 11 2 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
5 36 1 0 0 0 0
6 14 1 0 0 0 0
6 21 2 0 0 0 0
7 26 2 0 0 0 0
8 17 2 0 0 0 0
8 26 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 19 2 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
18 37 1 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
20 24 1 0 0 0 0
20 25 2 0 0 0 0
21 23 1 0 0 0 0
21 27 1 0 0 0 0
22 23 2 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 28 2 0 0 0 0
25 29 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 30 1 0 0 0 0
28 46 1 0 0 0 0
29 30 2 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-fluoro-N-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
4.2 InChl
InChI=1S/C22H18FN7/c1-14-5-4-8-18(27-14)22-21(15-9-10-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-7-3-2-6-16(17)23/h2-10,12-13,24H,11H2,1H3,(H,28,29)
4.3 InChlKey
FJCDSQATIJKQKA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC(=CC=C1)C2=C(N=C(N2)CNC3=CC=CC=C3F)C4=CN5C(=NC=N5)C=C4
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
