3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-8.6627 -0.7644 1.6914 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.7219 -0.8603 -0.4088 F 0 0 0 0 0 0 0 0 0 0 0 0
8.2018 0.3205 0.6828 F 0 0 0 0 0 0 0 0 0 0 0 0
7.3212 1.1359 -1.1436 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0479 0.9920 0.7509 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8039 -0.5557 -0.1024 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9391 -1.8416 -0.6435 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0649 0.9091 -0.1955 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3189 0.2143 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1144 -0.1688 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3701 -1.7844 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3747 -0.5986 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2712 1.6136 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7016 -0.3551 1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8488 0.4077 -0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3053 -2.8881 -0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0234 0.0354 1.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1706 0.7980 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7578 0.6119 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7596 -0.2873 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9444 -0.0206 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3398 0.2940 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0645 0.3939 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1927 -0.3567 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8456 1.2511 -1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5355 -0.0159 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2039 1.5200 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2995 2.2396 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2747 2.0438 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1918 1.6792 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1418 -0.8033 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4039 0.5606 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9951 -2.6085 -1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8858 -3.1709 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7534 -3.7738 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4758 -0.1125 2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7288 1.2520 -1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8202 -1.1079 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2100 1.7792 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6493 2.2584 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
4 23 1 0 0 0 0
5 19 1 0 0 0 0
5 23 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 26 2 0 0 0 0
8 27 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
12 20 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
15 18 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
20 21 3 0 0 0 0
21 22 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
24 26 1 0 0 0 0
24 38 1 0 0 0 0
25 27 2 0 0 0 0
25 39 1 0 0 0 0
27 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine
4.2 InChl
InChI=1S/C19H13ClF3N3O/c1-12-17(8-3-14-9-10-24-18(20)11-14)25-13(2)26(12)15-4-6-16(7-5-15)27-19(21,22)23/h4-7,9-11H,1-2H3
4.3 InChlKey
GOHCTCOGYKAJLZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N=C(N1C2=CC=C(C=C2)OC(F)(F)F)C)C#CC3=CC(=NC=C3)Cl
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
