3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
-4.1771 4.1359 -1.7400 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.0291 -2.4996 -2.5445 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1185 1.8111 0.4920 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1240 0.3048 1.6135 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0366 -1.6541 0.4833 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3099 0.0750 1.7134 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3728 -1.4307 1.1584 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0415 1.1084 0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6629 0.2094 3.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5540 -1.7002 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7317 -0.6598 0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3894 -2.5122 2.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1532 -0.5872 0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6475 1.2999 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0961 1.8529 1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8613 -1.5276 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3214 -2.1200 -1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7888 0.6435 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2631 -0.4441 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8569 -1.7711 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8316 -0.4937 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1279 0.6901 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3083 2.2356 -1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7567 2.7888 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1960 -1.7244 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9358 -1.7740 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3960 -2.3667 -1.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3630 2.9801 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7032 -2.1937 -1.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4755 -1.1339 -2.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8686 0.9908 -0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1775 -1.1720 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0177 2.7089 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2316 3.9298 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5626 1.1599 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5265 1.2389 3.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6941 -0.0941 3.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0065 -0.4010 3.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5119 -2.4351 2.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3656 -3.5188 1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2869 -2.4536 2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8316 0.7385 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4510 1.7341 2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0647 -1.2085 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3196 -2.2661 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3842 -2.7411 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5983 1.6617 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9901 2.3745 -2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5788 3.3601 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7203 -2.6613 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9490 -1.6363 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2003 -2.6931 -2.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8600 -0.6564 -2.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2069 -2.1956 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5224 -1.0734 -2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8385 1.5432 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3368 1.5724 -1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9199 0.9442 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9283 -2.2350 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0743 -0.7230 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2332 -1.1110 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0083 3.0302 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5043 2.2103 -1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2458 3.6461 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7457 4.4498 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1029 4.6248 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 29 1 0 0 0 0
3 18 1 0 0 0 0
3 33 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 35 1 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
14 23 1 0 0 0 0
14 42 1 0 0 0 0
15 24 2 0 0 0 0
15 43 1 0 0 0 0
16 26 1 0 0 0 0
16 44 1 0 0 0 0
17 27 2 0 0 0 0
17 45 1 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 25 2 0 0 0 0
20 46 1 0 0 0 0
21 22 2 0 0 0 0
21 25 1 0 0 0 0
22 47 1 0 0 0 0
23 28 2 0 0 0 0
23 48 1 0 0 0 0
24 28 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 29 2 0 0 0 0
26 51 1 0 0 0 0
27 29 1 0 0 0 0
27 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
33 34 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazole
4.2 InChl
InChI=1S/C29H32Cl2N2O/c1-7-34-25-18-21(27(2,3)4)12-17-24(25)26-32-28(5,19-8-13-22(30)14-9-19)29(6,33-26)20-10-15-23(31)16-11-20/h8-18H,7H2,1-6H3,(H,32,33)/t28-,29+
4.3 InChlKey
OOVOROVEJRZNDO-ISILISOKSA-N
4.4 Canonical SMILES
CCOC1=C(C=CC(=C1)C(C)(C)C)C2=NC(C(N2)(C)C3=CC=C(C=C3)Cl)(C)C4=CC=C(C=C4)Cl
4.5 lsomeric SMILES
CCOC1=C(C=CC(=C1)C(C)(C)C)C2=N[C@]([C@](N2)(C)C3=CC=C(C=C3)Cl)(C)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
