3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-3.2030 -2.2519 -0.9018 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.5825 -2.6006 1.0875 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.3663 2.0366 -1.6442 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.9001 0.7069 -0.4620 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7714 -0.0367 -0.2071 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1016 -1.1050 -0.2104 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9167 1.1778 0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8539 0.8695 0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3976 1.3430 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3348 0.7045 0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0859 2.1288 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3622 0.0728 1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2994 1.9745 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0232 -0.0813 1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1853 0.2355 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1116 -0.3101 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4626 -1.1152 -0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2131 1.1395 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8151 -0.6649 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7808 -1.5664 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5312 0.6881 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6151 -1.4782 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9633 0.5816 -0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9795 -1.7567 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3277 0.3031 -1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8358 -0.8660 -0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1094 -0.1292 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8508 0.9227 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6592 2.4080 0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8217 1.6877 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6201 0.1915 1.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5057 2.9928 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 -0.6765 1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9362 2.7207 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4430 -0.9481 1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0080 2.1976 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0122 -2.6194 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2857 1.4422 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3911 -2.6633 0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0082 0.9870 -1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8982 -1.0828 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1657 0.6149 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9791 0.3311 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0704 -0.6538 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 22 1 0 0 0 0
3 23 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 19 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
24 39 1 0 0 0 0
25 26 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-dichloro-2-[[4-[(2-chloro-4-methoxyphenoxy)methyl]phenyl]methoxy]benzene
4.2 InChl
InChI=1S/C21H17Cl3O3/c1-25-16-9-10-20(19(24)11-16)26-12-14-5-7-15(8-6-14)13-27-21-17(22)3-2-4-18(21)23/h2-11H,12-13H2,1H3
4.3 InChlKey
XXMDDBVNWRWNCW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)OCC2=CC=C(C=C2)COC3=C(C=CC=C3Cl)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
