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
-4.9321 1.4349 4.1409 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.1212 -2.4945 -1.7455 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.6383 0.8660 1.7543 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1008 -0.2654 -0.9720 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8242 4.3558 -2.6254 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0699 -3.5802 1.8272 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2328 0.3067 0.0175 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4305 -1.7126 -0.8593 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8678 2.5731 0.3886 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4997 4.6402 -0.4596 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1220 0.5670 -0.4566 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3951 -0.6766 -1.3326 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4766 -1.0584 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0840 0.7860 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8322 -1.1327 -1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9850 1.2286 0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6855 -1.7066 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1944 3.6264 1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6892 3.0276 -0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8108 0.2252 1.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2378 1.5477 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5180 4.2343 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6521 -0.6307 -2.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3385 -2.0560 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9528 -1.2878 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7401 4.0350 -1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5555 -2.7547 1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6915 0.4259 3.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1186 1.7483 1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9784 -1.0518 -2.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6648 -2.4771 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8454 1.1875 2.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0902 -1.9173 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6929 -3.3842 1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4847 -1.9750 -1.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9602 -2.9655 1.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7742 -0.5618 -2.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0293 0.2917 -2.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8281 -0.3169 -3.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3342 -3.1019 1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1648 1.4553 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0581 -0.4471 -2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3883 4.3686 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2469 3.2307 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2893 3.5138 -1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7518 2.1834 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9411 -0.3965 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4609 1.9924 -0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7535 5.1137 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3331 3.5102 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2703 0.0916 -3.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7187 -2.4567 0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5740 -3.0888 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1802 5.3332 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4692 -0.0220 3.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0137 2.3441 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6060 -0.6512 -3.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0462 -3.1958 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0530 -1.5472 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5855 -4.1996 2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0735 -1.6179 -2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7777 1.3576 -2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5706 0.0950 -3.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7038 0.1003 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4773 0.7211 -3.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3104 -0.5305 -4.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9373 -0.9479 -3.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4545 -3.2473 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5044 -2.0628 1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1042 -3.7063 1.8611 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-[(4S,5R)-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+/m0/s1
4.3 InChlKey
BDUHCSBCVGXTJM-WUFINQPMSA-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
