3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-4.4872 0.0852 -2.4376 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.3852 3.5529 1.2153 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.6422 2.6480 -0.3607 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2857 -0.4026 -0.0882 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8892 -3.2293 0.3742 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1972 -5.0899 -0.5889 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6121 -0.8996 -0.1982 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7646 -2.1174 0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5739 0.2208 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0573 0.6768 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4462 0.7142 -0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5528 0.7358 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3447 1.1611 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6328 -3.4294 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1940 -4.2396 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3190 1.7487 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4255 1.7701 1.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3633 0.6066 -1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6371 2.1696 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3087 2.2765 0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2210 -4.5909 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6745 1.0602 -1.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9483 2.6234 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9671 2.0687 -0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4784 1.1479 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0919 0.4906 1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5133 0.6418 -0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7445 -0.6804 1.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1657 -0.5294 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7813 -1.1903 0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7265 -1.2743 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5249 -1.8707 1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7932 -2.4982 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2242 0.3453 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7224 1.5275 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8639 0.3667 2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1495 -2.7623 1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1423 -4.3118 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0086 2.1449 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4041 2.1741 2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1483 -0.1804 -2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1474 2.6077 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7292 -5.0923 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4507 0.6168 -2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1574 3.4091 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2908 0.8729 1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8256 1.1432 -1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4462 -1.1945 2.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9730 -0.9268 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2895 -2.1020 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 20 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 15 2 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 16 1 0 0 0 0
12 17 2 0 0 0 0
12 36 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 21 2 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 20 2 0 0 0 0
16 39 1 0 0 0 0
17 20 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
19 23 2 0 0 0 0
19 42 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 30 2 0 0 0 0
28 48 1 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-(2,4-dichlorophenyl)-2-[(4-phenylsulfanylphenyl)methoxy]ethyl]imidazole
4.2 InChl
InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2
4.3 InChlKey
ZCJYUTQZBAIHBS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)SC2=CC=C(C=C2)COC(CN3C=CN=C3)C4=C(C=C(C=C4)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
