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
-5.8549 -0.0718 -0.2752 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1477 1.2583 0.0878 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4005 -0.8655 1.7508 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1238 0.9548 -0.2142 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0469 1.8040 -0.8375 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2080 -2.3351 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7617 -0.9665 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8160 0.2859 -0.3149 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6759 -2.2456 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3428 -2.8077 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0875 -3.3834 1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6722 1.4259 0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9590 1.1907 -1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4784 0.9478 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8747 1.9532 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9191 0.0636 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3777 1.5201 0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2750 -0.2519 -1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7337 1.2047 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1824 0.3187 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6993 0.0296 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0801 -3.2389 -0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3008 -1.8046 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7920 -1.6425 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6291 -3.8137 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4396 -2.1441 -2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7164 -2.8324 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4082 -4.3737 0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7093 -3.1174 1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0532 -3.4732 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1990 1.3630 1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7461 0.9080 -2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6245 2.4338 1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2644 -0.3772 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0322 2.2102 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6120 -0.9380 -1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4292 1.6566 1.5123 H 0 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
4. 国际命名与标识
4.1 IUPAC Name
1-(4-chlorophenoxy)-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
4.3 InChlKey
OWEGWHBOCFMBLP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)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
