3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-2.7970 1.6871 2.0780 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.7899 -1.9350 -0.5469 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.5057 -0.0353 -0.1711 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9191 2.8838 -0.5393 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3154 4.4463 0.1961 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5195 0.8966 0.1442 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3678 2.1297 -0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8556 0.2039 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7737 -0.9049 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9333 0.5044 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9946 -0.7581 -1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8536 -1.8608 0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1493 2.5471 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0683 4.0305 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1498 -0.1569 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2113 -1.4195 -1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2889 -1.1188 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9943 3.5260 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5283 -3.0820 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1889 -1.5332 0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5384 -3.9758 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1991 -2.4268 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8738 -3.6482 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3578 1.2274 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3455 1.8538 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1714 2.8580 -0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1242 -1.4610 1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0923 -0.3208 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1787 -1.0025 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3124 1.6748 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2401 4.5121 0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9914 0.0761 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3063 -2.1644 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0571 3.6148 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4916 -3.3475 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4555 -0.5834 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2853 -4.9265 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2389 -2.1714 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6604 -4.3438 -0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 17 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 14 2 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
11 16 2 0 0 0 0
11 29 1 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 18 2 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 2 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-(2,4-dichlorophenyl)-2-phenylmethoxyethyl]imidazole
4.2 InChl
InChI=1S/C18H16Cl2N2O/c19-15-6-7-16(17(20)10-15)18(11-22-9-8-21-13-22)23-12-14-4-2-1-3-5-14/h1-10,13,18H,11-12H2
4.3 InChlKey
CSENVQMNWOFZIZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)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
