3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
2.4626 -1.5480 -0.0918 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0944 -3.6194 0.0204 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8700 -0.2944 -0.6594 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3917 -0.1904 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7138 0.9362 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3896 0.3565 -1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2096 -0.6399 0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3733 0.0046 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8612 1.1801 -0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2790 1.7320 0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7720 0.4541 -1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5921 -0.5424 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0015 -1.6424 1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5189 -2.7140 -0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8075 0.1049 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6260 2.2954 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0438 2.8475 1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3972 -2.9580 1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2173 3.1291 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3663 1.2512 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6314 -0.9439 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7488 1.3482 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0140 -0.8466 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5726 0.2994 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0323 -0.4351 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0652 0.7133 -2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3642 -1.0557 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1862 0.5346 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3800 1.5343 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3662 0.8836 -2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0448 -0.8941 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0691 -0.8438 1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 -2.8813 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5402 2.5143 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7277 3.4952 1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8822 -3.4631 2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8133 3.9970 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7386 2.0781 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2124 -1.8443 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1841 2.2405 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6557 -1.6632 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6491 0.3751 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
2 18 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 25 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 12 2 0 0 0 0
7 27 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
9 28 1 0 0 0 0
10 17 2 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
13 18 2 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 19 2 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[phenyl-(4-phenylphenyl)methyl]imidazole
4.2 InChl
InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H
4.3 InChlKey
OCAPBUJLXMYKEJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C(C3=CC=CC=C3)N4C=CN=C4
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
