3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 72 0 0 0 0 0 0 0999 V2000
3.5909 -0.8987 0.4906 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5917 0.8976 0.4903 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5835 1.0253 -0.6185 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5847 -1.0256 -0.6204 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8357 0.0831 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8368 -0.0839 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9037 -0.5613 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9046 0.5604 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3937 0.0405 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3947 -0.0415 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8737 0.6293 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8713 -0.6275 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7319 -1.1874 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6623 -1.2284 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6611 1.2274 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7332 1.1866 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9877 -1.3767 0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9886 1.3754 0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0199 1.3810 -0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0211 -1.3810 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4962 -1.1690 2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4969 1.1667 2.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5303 -2.3743 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5311 2.3737 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5991 1.1459 -2.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5969 -1.1426 -2.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5641 2.3530 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5617 -2.3514 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5459 -1.9577 2.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5465 1.9551 2.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5798 -3.1631 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5806 3.1622 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7155 1.8781 -2.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7135 -1.8744 -2.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6803 3.0854 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6782 -3.0833 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0876 -2.9546 1.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0883 2.9527 1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2561 2.8479 -1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2541 -2.8448 -1.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2497 -1.7202 0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2504 1.7187 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2724 -2.1306 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1585 -2.1961 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1573 2.1951 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 2.1297 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0856 -0.3953 2.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0862 0.3925 2.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1466 -2.5490 -1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1475 2.5492 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1903 0.3934 -2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1876 -0.3896 -2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1276 2.5508 1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1246 -2.5494 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9416 -1.7953 3.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9420 1.7919 3.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0019 -3.9392 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0028 3.9388 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1640 1.6932 -3.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1621 -1.6887 -3.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1015 3.8404 0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0993 -3.8388 0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9050 -3.5686 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9055 3.5664 2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1255 3.4179 -1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1235 -3.4146 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
1 41 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 42 1 0 0 0 0
3 5 2 0 0 0 0
3 11 1 0 0 0 0
4 6 2 0 0 0 0
4 12 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 2 0 0 0 0
7 17 1 0 0 0 0
8 12 2 0 0 0 0
8 18 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 2 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
17 21 2 0 0 0 0
17 23 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 25 2 0 0 0 0
19 27 1 0 0 0 0
20 26 2 0 0 0 0
20 28 1 0 0 0 0
21 29 1 0 0 0 0
21 47 1 0 0 0 0
22 30 1 0 0 0 0
22 48 1 0 0 0 0
23 31 2 0 0 0 0
23 49 1 0 0 0 0
24 32 2 0 0 0 0
24 50 1 0 0 0 0
25 33 1 0 0 0 0
25 51 1 0 0 0 0
26 34 1 0 0 0 0
26 52 1 0 0 0 0
27 35 2 0 0 0 0
27 53 1 0 0 0 0
28 36 2 0 0 0 0
28 54 1 0 0 0 0
29 37 2 0 0 0 0
29 55 1 0 0 0 0
30 38 2 0 0 0 0
30 56 1 0 0 0 0
31 37 1 0 0 0 0
31 57 1 0 0 0 0
32 38 1 0 0 0 0
32 58 1 0 0 0 0
33 39 2 0 0 0 0
33 59 1 0 0 0 0
34 40 2 0 0 0 0
34 60 1 0 0 0 0
35 39 1 0 0 0 0
35 61 1 0 0 0 0
36 40 1 0 0 0 0
36 62 1 0 0 0 0
37 63 1 0 0 0 0
38 64 1 0 0 0 0
39 65 1 0 0 0 0
40 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]-4,5-diphenyl-1H-imidazole
4.2 InChl
InChI=1S/C36H26N4/c1-5-13-25(14-6-1)31-32(26-15-7-2-8-16-26)38-35(37-31)29-21-23-30(24-22-29)36-39-33(27-17-9-3-10-18-27)34(40-36)28-19-11-4-12-20-28/h1-24H,(H,37,38)(H,39,40)
4.3 InChlKey
MKRQQXYFSWSAIS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=C(N=C(N2)C3=CC=C(C=C3)C4=NC(=C(N4)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7
4.5 lsomeric SMILES
-
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
