3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 0 0 0 0 0 0999 V2000
-3.4829 2.7709 -1.0261 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.4812 0.6278 -0.8084 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.6757 -2.8066 -1.6961 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7627 0.0463 -1.1841 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7308 1.4117 -1.7793 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3639 -0.8568 0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3863 -0.0180 0.3915 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4891 1.1771 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1014 0.1172 0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4671 2.0619 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4758 -1.1272 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8136 0.5158 2.7209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4887 2.2229 2.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7827 -1.5982 -0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2340 -1.6647 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9908 -1.0145 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8541 2.7962 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1433 2.1026 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4918 -0.5695 -1.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7550 -1.9726 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4107 -1.7926 1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1857 -0.3939 -0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9172 3.5712 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7937 2.8775 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7794 -1.3297 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9743 -1.9502 1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1993 -0.5515 -0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4068 3.6118 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2161 -1.4937 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0510 -0.4804 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4359 -0.6400 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7660 -2.6668 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9858 -1.8131 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1509 -2.8263 0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7761 1.6555 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8912 -0.0258 2.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5695 1.2773 3.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5114 -0.1817 3.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2167 2.6385 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9577 3.0552 2.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0919 1.7303 2.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9081 -2.5211 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2289 1.5764 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4454 -0.9598 -2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8711 -0.3556 -2.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6802 0.3744 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7056 -2.3559 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9621 -1.1106 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3227 -2.7663 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0249 -2.2919 1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6233 0.1960 -1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2026 4.1489 -2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8246 2.9111 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5695 -3.0621 -1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3821 -2.5424 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7821 -0.0776 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1365 4.2148 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6459 0.4579 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1562 -3.4954 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0615 -1.9565 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5795 -3.7418 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4260 2.4783 0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8224 2.0480 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2664 1.0609 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 31 1 0 0 0 0
2 35 1 0 0 0 0
3 14 1 0 0 0 0
3 54 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
10 17 1 0 0 0 0
10 18 2 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
15 42 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 23 2 0 0 0 0
18 24 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 26 1 0 0 0 0
21 50 1 0 0 0 0
22 27 2 0 0 0 0
22 51 1 0 0 0 0
23 28 1 0 0 0 0
23 52 1 0 0 0 0
24 28 2 0 0 0 0
24 53 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 29 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
29 30 2 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
30 58 1 0 0 0 0
31 33 2 0 0 0 0
32 34 2 0 0 0 0
32 59 1 0 0 0 0
33 34 1 0 0 0 0
33 60 1 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
4.2 InChl
InChI=1S/C28H29ClN2O3S/c1-27(2,23-11-6-7-12-24(23)29)26-30-25(28(3,4)32)18-31(26)21-15-13-19(14-16-21)20-9-8-10-22(17-20)35(5,33)34/h6-18,32H,1-5H3
4.3 InChlKey
JLPURTXCSILYLW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC=CC=C1Cl)C2=NC(=CN2C3=CC=C(C=C3)C4=CC(=CC=C4)S(=O)(=O)C)C(C)(C)O
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
