3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 0 0 0 0 0 0999 V2000
4.7059 4.6354 -1.6975 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1303 4.0054 -3.0483 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0091 2.9120 -2.9886 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1809 -0.1962 2.7021 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7903 -0.1709 1.2485 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4682 1.5488 2.5398 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2992 -3.5378 -2.5178 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7034 2.9652 2.5020 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5777 -5.5601 2.2743 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3150 0.1535 -0.7276 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6389 1.8988 0.6068 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5395 -4.9677 1.2452 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6557 0.1796 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2537 1.2043 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3754 -0.8101 -1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8313 1.2650 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6694 1.4956 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5963 -0.7804 -0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1088 -1.8645 -0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0830 1.7041 0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5282 0.9313 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1759 2.3408 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8938 1.2125 0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5414 2.6218 -1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3478 -1.5728 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7527 -0.9148 -2.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4798 -2.0456 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4158 -2.6573 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4004 2.0577 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1267 2.0738 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2560 1.7582 2.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2558 -2.4997 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6606 -1.8417 -2.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1580 -3.0195 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0939 -3.6312 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4123 -2.6341 -2.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0836 3.5261 -2.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8129 0.6092 1.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4649 -3.8124 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3433 2.4975 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4725 2.1821 2.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5162 2.5516 1.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1721 -4.8277 1.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0356 -4.3146 -1.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7276 3.3286 1.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0644 -0.2477 -2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3055 -1.3135 -2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1293 0.2750 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5026 2.7786 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2348 -1.4872 0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1974 -0.2899 -3.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0319 -1.4349 -1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6504 -2.5440 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4650 2.2767 -0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0100 2.0469 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4534 1.4715 2.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8058 -3.0837 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7825 -1.9379 -3.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2208 -3.1037 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5319 -4.2374 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1109 2.7714 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6016 2.2217 3.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6924 -4.9791 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6806 -3.6856 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3761 -4.9531 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0986 -4.4195 0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0547 -5.6740 1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6006 3.6314 2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0358 2.4760 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4346 4.1927 0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
2 37 1 0 0 0 0
3 37 1 0 0 0 0
4 38 1 0 0 0 0
5 38 1 0 0 0 0
6 38 1 0 0 0 0
7 36 1 0 0 0 0
7 44 1 0 0 0 0
8 42 1 0 0 0 0
8 45 1 0 0 0 0
9 43 2 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 43 1 0 0 0 0
12 66 1 0 0 0 0
12 67 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
15 19 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
19 27 2 0 0 0 0
19 28 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 48 1 0 0 0 0
22 24 2 0 0 0 0
22 49 1 0 0 0 0
23 29 2 0 0 0 0
23 38 1 0 0 0 0
24 29 1 0 0 0 0
24 37 1 0 0 0 0
25 32 1 0 0 0 0
25 50 1 0 0 0 0
26 33 2 0 0 0 0
26 51 1 0 0 0 0
27 34 1 0 0 0 0
27 52 1 0 0 0 0
28 35 2 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
30 40 1 0 0 0 0
30 55 1 0 0 0 0
31 41 2 0 0 0 0
31 56 1 0 0 0 0
32 36 2 0 0 0 0
32 57 1 0 0 0 0
33 36 1 0 0 0 0
33 58 1 0 0 0 0
34 39 2 0 0 0 0
34 59 1 0 0 0 0
35 39 1 0 0 0 0
35 60 1 0 0 0 0
39 43 1 0 0 0 0
40 42 2 0 0 0 0
40 61 1 0 0 0 0
41 42 1 0 0 0 0
41 62 1 0 0 0 0
44 63 1 0 0 0 0
44 64 1 0 0 0 0
44 65 1 0 0 0 0
45 68 1 0 0 0 0
45 69 1 0 0 0 0
45 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide
4.2 InChl
InChI=1S/C33H25F6N3O3/c1-44-26-11-7-20(8-12-26)28-29(21-9-13-27(45-2)14-10-21)42(18-19-3-5-22(6-4-19)30(40)43)31(41-28)23-15-24(32(34,35)36)17-25(16-23)33(37,38)39/h3-17H,18H2,1-2H3,(H2,40,43)
4.3 InChlKey
ZIMMTPFXOMAJTQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=C(N(C(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)CC4=CC=C(C=C4)C(=O)N)C5=CC=C(C=C5)OC
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
