3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 1 0 0 0 0 0999 V2000
4.9337 1.4158 4.1471 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.1189 -2.4907 -1.7560 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.6412 0.8660 1.7555 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1019 -0.2622 -0.9712 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8158 4.3591 -2.6219 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0721 -3.5827 1.8206 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2335 0.3075 0.0202 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4290 -1.7099 -0.8612 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8668 2.5739 0.3924 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4933 4.6443 -0.4570 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1216 0.5681 -0.4526 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3936 -0.6728 -1.3324 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4780 -1.0570 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0841 0.7820 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8304 -1.1290 -1.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9858 1.2292 0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6872 -1.7060 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1912 3.6274 1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6849 3.0291 -0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2389 1.5428 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8103 0.2173 1.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5124 4.2403 0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3375 -2.0549 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6495 -0.6242 -2.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9544 -1.2863 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7336 4.0382 -1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5574 -2.7563 1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1200 1.7389 1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6917 0.4134 3.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6635 -2.4761 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9756 -1.0454 -2.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8465 1.1742 2.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0919 -1.9171 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6951 -3.3869 1.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4827 -1.9712 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9622 -2.9673 1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7745 -0.5564 -2.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8279 -0.3088 -3.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0298 0.2969 -2.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3363 -3.1034 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1663 1.4582 -1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0556 -0.4403 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2460 3.2312 2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3827 4.3671 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7478 2.1856 -1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2942 3.5140 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4622 1.9905 -0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9397 -0.4036 2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3303 3.5196 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7444 5.1213 1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7184 -2.4578 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2673 0.1002 -3.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5762 -3.0911 1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1726 5.3382 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0158 2.3343 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4690 -0.0374 3.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0454 -3.1971 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6026 -0.6427 -3.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0545 -1.5463 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5879 -4.2038 2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0734 -1.6125 -2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4775 0.7294 -3.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3097 -0.5206 -4.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9369 -0.9396 -3.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7786 1.3627 -2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5706 0.1019 -3.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7047 0.1036 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5064 -2.0648 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4563 -3.2465 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1065 -3.7087 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 35 1 0 0 0 0
3 16 2 0 0 0 0
4 25 1 0 0 0 0
4 37 1 0 0 0 0
5 26 2 0 0 0 0
6 36 1 0 0 0 0
6 40 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 22 1 0 0 0 0
10 26 1 0 0 0 0
10 54 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 41 1 0 0 0 0
12 15 1 0 0 0 0
12 42 1 0 0 0 0
13 17 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 23 2 0 0 0 0
15 24 1 0 0 0 0
17 25 2 0 0 0 0
17 27 1 0 0 0 0
18 22 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 26 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 28 1 0 0 0 0
20 47 1 0 0 0 0
21 29 2 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 30 1 0 0 0 0
23 51 1 0 0 0 0
24 31 2 0 0 0 0
24 52 1 0 0 0 0
25 33 1 0 0 0 0
27 34 2 0 0 0 0
27 53 1 0 0 0 0
28 32 2 0 0 0 0
28 55 1 0 0 0 0
29 32 1 0 0 0 0
29 56 1 0 0 0 0
30 35 2 0 0 0 0
30 57 1 0 0 0 0
31 35 1 0 0 0 0
31 58 1 0 0 0 0
33 36 2 0 0 0 0
33 59 1 0 0 0 0
34 36 1 0 0 0 0
34 60 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
37 61 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
38 64 1 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
39 67 1 0 0 0 0
40 68 1 0 0 0 0
40 69 1 0 0 0 0
40 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
4.2 InChl
InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m1/s1
4.3 InChlKey
BDUHCSBCVGXTJM-IZLXSDGUSA-N
4.4 Canonical SMILES
CC(C)OC1=C(C=CC(=C1)OC)C2=NC(C(N2C(=O)N3CCNC(=O)C3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl
4.5 lsomeric SMILES
CC(C)OC1=C(C=CC(=C1)OC)C2=N[C@@H]([C@@H](N2C(=O)N3CCNC(=O)C3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)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
