3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
97101 0 1 0 0 0 0 0999 V2000
4.0355 -5.1252 1.3702 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.8114 0.3767 3.1337 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.9199 -2.1386 1.6061 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7104 -1.1509 -3.2534 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0759 1.7264 1.8524 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7382 -3.3390 1.6407 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1159 -1.7588 2.7555 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3036 0.2516 -1.5074 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1371 1.9552 -0.2014 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9436 -0.5689 -1.7552 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2250 -2.1578 -1.0854 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7737 0.0260 -1.5721 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3432 1.3316 -0.8254 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0956 -1.2946 -0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0910 1.4031 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2499 -0.0134 -3.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4780 1.0908 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8437 2.4539 -1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3786 -0.5445 -2.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2448 1.9831 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0492 -0.7125 -2.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3647 -0.6991 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7694 -2.0432 -2.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0940 -2.0303 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6297 -1.4871 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8520 -2.2869 -1.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6772 0.5194 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3098 1.4415 1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9247 -3.4243 -0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7788 2.1235 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9802 2.3960 -1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9197 -2.6719 1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1423 -3.4716 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7082 0.2993 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3407 1.2211 2.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7835 3.0890 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8248 -3.3350 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1407 3.6800 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0481 2.6764 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6761 -3.6642 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2496 2.9487 -1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5400 0.6500 2.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8609 -2.2319 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2273 2.8386 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2057 5.1326 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6337 3.7882 1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8303 1.2798 2.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9907 -0.7707 1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0278 0.2380 3.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3419 0.0343 -3.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9496 -0.9173 -3.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8375 0.8223 -3.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0619 2.7634 -2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7266 2.1599 -2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1194 3.3527 -1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7405 0.1234 -2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6803 -0.6474 -3.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5011 -0.6671 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0804 0.0904 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6278 -2.0867 -3.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0984 -2.8742 -2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3842 -2.8569 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4345 -2.0599 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0369 -0.7336 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2579 -2.1865 -2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8332 0.2433 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3907 1.8859 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2271 -4.2659 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5680 -3.6506 -1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5730 2.3069 -2.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5496 -2.8078 2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7368 -4.2346 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6373 -0.1461 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1954 1.4983 3.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2416 -3.1909 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3362 -4.2980 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4383 2.8178 1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7993 3.2630 -2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4942 -2.4108 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3898 -1.2486 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2323 1.8041 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0550 2.8065 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2292 3.2551 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0078 5.1613 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4640 5.7745 -0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1944 5.5785 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9768 4.4310 2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6915 2.8031 1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6382 4.2259 1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0354 2.1314 3.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7742 0.8061 2.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6882 -0.6432 2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3839 0.1286 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5374 -0.9963 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1909 -0.6184 3.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9360 0.6490 4.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5700 -0.1153 4.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
1 40 1 0 0 0 0
2 42 1 0 0 0 0
3 6 2 0 0 0 0
3 7 2 0 0 0 0
3 43 1 0 0 0 0
3 48 1 0 0 0 0
4 19 2 0 0 0 0
5 30 1 0 0 0 0
5 47 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
9 13 1 0 0 0 0
9 15 2 0 0 0 0
10 19 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 25 2 0 0 0 0
14 26 1 0 0 0 0
15 20 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 27 2 0 0 0 0
17 28 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
20 30 2 0 0 0 0
20 31 1 0 0 0 0
21 23 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 24 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 32 1 0 0 0 0
25 64 1 0 0 0 0
26 33 2 0 0 0 0
26 65 1 0 0 0 0
27 34 1 0 0 0 0
27 66 1 0 0 0 0
28 35 2 0 0 0 0
28 67 1 0 0 0 0
29 37 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 39 1 0 0 0 0
31 41 2 0 0 0 0
31 70 1 0 0 0 0
32 40 2 0 0 0 0
32 71 1 0 0 0 0
33 40 1 0 0 0 0
33 72 1 0 0 0 0
34 42 2 0 0 0 0
34 73 1 0 0 0 0
35 42 1 0 0 0 0
35 74 1 0 0 0 0
36 38 1 0 0 0 0
36 39 2 0 0 0 0
36 41 1 0 0 0 0
37 43 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
38 44 1 0 0 0 0
38 45 1 0 0 0 0
38 46 1 0 0 0 0
39 77 1 0 0 0 0
41 78 1 0 0 0 0
43 79 1 0 0 0 0
43 80 1 0 0 0 0
44 81 1 0 0 0 0
44 82 1 0 0 0 0
44 83 1 0 0 0 0
45 84 1 0 0 0 0
45 85 1 0 0 0 0
45 86 1 0 0 0 0
46 87 1 0 0 0 0
46 88 1 0 0 0 0
46 89 1 0 0 0 0
47 49 1 0 0 0 0
47 90 1 0 0 0 0
47 91 1 0 0 0 0
48 92 1 0 0 0 0
48 93 1 0 0 0 0
48 94 1 0 0 0 0
49 95 1 0 0 0 0
49 96 1 0 0 0 0
49 97 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
4.2 InChl
InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1
4.3 InChlKey
QBGKPEROWUKSBK-QPPIDDCLSA-N
4.4 Canonical SMILES
CCOC1=C(C=CC(=C1)C(C)(C)C)C2=NC(C(N2C(=O)N3CCN(CC3)CCCS(=O)(=O)C)(C)C4=CC=C(C=C4)Cl)(C)C5=CC=C(C=C5)Cl
4.5 lsomeric SMILES
CCOC1=C(C=CC(=C1)C(C)(C)C)C2=N[C@@]([C@@](N2C(=O)N3CCN(CC3)CCCS(=O)(=O)C)(C)C4=CC=C(C=C4)Cl)(C)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
