3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-5.8389 0.1872 0.8205 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2378 0.2815 -0.9662 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4578 0.7396 -1.5959 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2190 -1.4439 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0377 -3.3668 0.7497 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4516 2.0165 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9462 0.9086 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7979 0.0135 -0.0149 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9637 1.4112 1.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6128 2.7747 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3130 3.0080 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1020 -2.3297 -1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7857 -2.1117 1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5422 0.2588 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6137 -3.5092 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9250 -0.5746 0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4880 1.0702 -1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2535 -0.5968 0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8165 1.0481 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1993 0.2146 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5077 0.2595 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1580 0.9525 2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 0.6342 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4255 2.1757 2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9897 3.5766 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2981 3.2296 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4504 2.1029 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6620 3.8576 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9000 3.4005 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4871 2.5414 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6848 -2.0590 -1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9879 -1.6375 1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6993 -4.4533 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2325 -1.2367 1.0083 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1950 1.7217 -1.9951 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.5389 -1.2541 1.7429 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5426 1.6858 -1.2499 H 1 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 7 2 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 13 2 0 0 0 0
5 15 1 0 0 0 0
6 7 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 8 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 2 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
M ISO 4 34 2 35 2 36 2 37 2
4. 国际命名与标识
4.1 IUPAC Name
1-(4-chloro-2,3,5,6-tetradeuteriophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one
4.2 InChl
InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3/i4D,5D,6D,7D
4.3 InChlKey
OWEGWHBOCFMBLP-UGWFXTGHSA-N
4.4 Canonical SMILES
CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1OC(C(=O)C(C)(C)C)N2C=CN=C2)[2H])[2H])Cl)[2H]
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
