3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-4.3397 2.7593 3.5194 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.3056 -2.9616 -0.1722 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.1750 1.4980 -0.7641 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8928 -1.5454 1.6960 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4858 1.0572 -0.6663 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1029 -1.1589 -0.9810 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8916 1.0832 -1.0987 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0595 -0.3966 -1.5598 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9293 -0.2322 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7489 1.4983 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3626 -1.0324 -1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2250 -0.5598 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0164 2.0322 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2830 1.3541 1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5098 -1.7109 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4363 -0.9507 -2.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3043 0.3156 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3782 -1.7662 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8176 2.4217 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0844 1.7436 2.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7290 -2.3071 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6554 -1.5468 -1.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5368 -0.0154 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3516 2.2774 2.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6107 -2.0971 1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8018 -2.2250 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6900 -1.2217 1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0176 1.6992 -1.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9097 2.9061 -1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1552 1.8766 -3.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9796 -2.7947 2.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0077 1.7731 -1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9157 -0.4433 -2.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9864 1.8852 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3896 2.1539 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3143 0.9305 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6954 -1.7849 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3357 -0.4229 -3.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5490 -2.4602 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8027 2.8367 0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7103 1.6221 3.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8293 -2.8304 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4830 -1.4740 -2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3833 0.6612 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6598 -3.0487 1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6623 0.8273 -2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5277 2.7609 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3079 3.8039 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5697 3.0939 -2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4705 2.7236 -3.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5327 0.9902 -3.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7671 2.0413 -4.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0052 -2.8891 2.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8066 -3.6374 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3194 -2.8221 3.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 26 1 0 0 0 0
3 17 1 0 0 0 0
3 28 1 0 0 0 0
4 27 1 0 0 0 0
4 31 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 34 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
13 35 1 0 0 0 0
14 20 2 0 0 0 0
14 36 1 0 0 0 0
15 21 1 0 0 0 0
15 37 1 0 0 0 0
16 22 2 0 0 0 0
16 38 1 0 0 0 0
17 23 1 0 0 0 0
18 25 2 0 0 0 0
18 39 1 0 0 0 0
19 24 2 0 0 0 0
19 40 1 0 0 0 0
20 24 1 0 0 0 0
20 41 1 0 0 0 0
21 26 2 0 0 0 0
21 42 1 0 0 0 0
22 26 1 0 0 0 0
22 43 1 0 0 0 0
23 27 2 0 0 0 0
23 44 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydro-1H-imidazole
4.2 InChl
InChI=1S/C25H24Cl2N2O2/c1-15(2)31-22-14-20(30-3)12-13-21(22)25-28-23(16-4-8-18(26)9-5-16)24(29-25)17-6-10-19(27)11-7-17/h4-15,23-24H,1-3H3,(H,28,29)/t23-,24+
4.3 InChlKey
YRGSRFXZNYCJNK-PSWAGMNNSA-N
4.4 Canonical SMILES
CC(C)OC1=C(C=CC(=C1)OC)C2=NC(C(N2)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl
4.5 lsomeric SMILES
CC(C)OC1=C(C=CC(=C1)OC)C2=N[C@H]([C@H](N2)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl
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
