3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 87 0 1 0 0 0 0 0999 V2000
-0.6646 -2.6414 1.6887 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0505 -0.9901 3.1372 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1099 5.3285 1.5534 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4727 0.3440 -0.5110 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0197 -0.2462 1.6192 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9204 0.2711 -0.6638 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6736 -0.8623 -0.3362 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2125 -1.3787 1.0499 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1281 0.6414 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8106 -0.5615 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0302 -2.6611 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5733 0.9927 -1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1468 -1.6239 2.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9103 1.8708 0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3977 0.3210 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5885 -1.1675 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6266 0.3297 -2.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1635 -2.8741 1.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6429 -3.6164 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7625 0.5976 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9533 -0.8910 -1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2954 3.1187 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2644 1.7850 1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5402 -0.0083 -0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9096 -4.0424 1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3889 -4.7849 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2831 -0.7322 -3.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9471 0.7760 -2.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5222 -4.9978 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7240 -2.9801 2.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0344 4.2806 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0035 2.9468 1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3884 4.1947 1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2600 -1.3480 -4.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9240 0.1604 -3.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5805 -0.9015 -4.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5282 -4.1187 1.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5853 1.1650 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0545 1.2296 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4184 6.5706 1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5338 2.1743 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9381 0.3443 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8969 2.2335 -1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3012 0.4034 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7805 1.3481 -0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9330 -1.5307 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6110 0.9637 -2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7995 2.0596 -1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8114 0.8281 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1458 -1.8578 -2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4824 -2.1531 2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7408 -3.5169 -0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1765 1.2955 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5484 -1.3701 -2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2390 3.1983 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7559 0.8187 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7903 -4.2100 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0810 -5.5345 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2576 -1.0867 -3.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2286 1.6064 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1012 -5.9090 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3002 -3.2865 3.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3707 -2.1081 2.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4939 5.2163 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0582 2.8736 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4426 -0.1888 -1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9923 -2.1741 -4.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9518 0.5089 -3.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3409 -1.3806 -4.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9439 -3.8317 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8902 -4.9917 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3479 -4.4051 2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1630 2.1759 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4637 0.8403 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1433 7.3653 1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6236 6.6629 2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0497 6.7288 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8553 2.8683 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5770 -0.3976 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2701 2.9687 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9892 -0.2864 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8418 1.3940 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 30 1 0 0 0 0
2 13 2 0 0 0 0
3 33 1 0 0 0 0
3 40 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 8 1 0 0 0 0
5 9 2 0 0 0 0
6 24 1 0 0 0 0
6 38 1 0 0 0 0
6 66 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 46 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 17 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
14 22 2 0 0 0 0
14 23 1 0 0 0 0
15 20 1 0 0 0 0
15 49 1 0 0 0 0
16 21 2 0 0 0 0
16 50 1 0 0 0 0
17 27 2 0 0 0 0
17 28 1 0 0 0 0
18 25 1 0 0 0 0
18 51 1 0 0 0 0
19 26 2 0 0 0 0
19 52 1 0 0 0 0
20 24 2 0 0 0 0
20 53 1 0 0 0 0
21 24 1 0 0 0 0
21 54 1 0 0 0 0
22 31 1 0 0 0 0
22 55 1 0 0 0 0
23 32 2 0 0 0 0
23 56 1 0 0 0 0
25 29 2 0 0 0 0
25 57 1 0 0 0 0
26 29 1 0 0 0 0
26 58 1 0 0 0 0
27 34 1 0 0 0 0
27 59 1 0 0 0 0
28 35 2 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
30 37 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 33 2 0 0 0 0
31 64 1 0 0 0 0
32 33 1 0 0 0 0
32 65 1 0 0 0 0
34 36 2 0 0 0 0
34 67 1 0 0 0 0
35 36 1 0 0 0 0
35 68 1 0 0 0 0
36 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
38 39 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
39 41 2 0 0 0 0
39 42 1 0 0 0 0
40 75 1 0 0 0 0
40 76 1 0 0 0 0
40 77 1 0 0 0 0
41 43 1 0 0 0 0
41 78 1 0 0 0 0
42 44 2 0 0 0 0
42 79 1 0 0 0 0
43 45 2 0 0 0 0
43 80 1 0 0 0 0
44 45 1 0 0 0 0
44 81 1 0 0 0 0
45 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
4.2 InChl
InChI=1S/C39H37N3O3/c1-3-45-38(43)39(33-17-11-6-12-18-33)36(31-19-23-34(24-20-31)40-27-29-13-7-4-8-14-29)42(28-30-15-9-5-10-16-30)37(41-39)32-21-25-35(44-2)26-22-32/h4-26,36,40H,3,27-28H2,1-2H3/t36-,39-/m1/s1
4.3 InChlKey
XXDLWRCUPASJGY-AEGYFVCZSA-N
4.4 Canonical SMILES
CCOC(=O)C1(C(N(C(=N1)C2=CC=C(C=C2)OC)CC3=CC=CC=C3)C4=CC=C(C=C4)NCC5=CC=CC=C5)C6=CC=CC=C6
4.5 lsomeric SMILES
CCOC(=O)[C@]1([C@H](N(C(=N1)C2=CC=C(C=C2)OC)CC3=CC=CC=C3)C4=CC=C(C=C4)NCC5=CC=CC=C5)C6=CC=CC=C6
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
