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
0.3985 -0.6795 2.4303 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9491 1.8574 0.2885 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7599 0.0447 -1.6846 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9719 -0.2694 -3.4119 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3377 0.0161 -0.2081 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1737 0.5426 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1169 -1.5040 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3955 0.7966 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3385 1.6441 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1036 -0.1781 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2303 -1.6738 1.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3043 -2.4369 -0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0103 0.5571 -2.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5979 2.1401 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1825 0.1832 1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9037 -0.4420 -2.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7943 0.3524 -3.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6507 2.1009 0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4158 0.2785 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4215 -2.9947 1.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1129 -3.7575 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5873 2.8702 0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1719 0.9134 2.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6894 1.4182 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 -4.0364 1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3742 2.2568 1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5901 2.1778 1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9283 -1.0542 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5087 -2.3138 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9367 1.0693 -2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0135 2.6424 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1216 -0.8673 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6768 -0.9009 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5778 0.6352 -4.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8669 2.9803 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2245 -0.2500 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7052 -3.2114 2.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2293 -4.5689 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7480 3.9150 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7944 0.4332 2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4030 -5.0644 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1473 2.8242 2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 24 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 16 2 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 2 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 18 1 0 0 0 0
9 27 1 0 0 0 0
10 19 2 0 0 0 0
10 28 1 0 0 0 0
11 20 2 0 0 0 0
12 21 1 0 0 0 0
12 29 1 0 0 0 0
13 17 2 0 0 0 0
13 30 1 0 0 0 0
14 22 1 0 0 0 0
14 31 1 0 0 0 0
15 23 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 24 2 0 0 0 0
18 35 1 0 0 0 0
19 24 1 0 0 0 0
19 36 1 0 0 0 0
20 25 1 0 0 0 0
20 37 1 0 0 0 0
21 25 2 0 0 0 0
21 38 1 0 0 0 0
22 26 2 0 0 0 0
22 39 1 0 0 0 0
23 26 1 0 0 0 0
23 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2-fluorophenyl)-(4-fluorophenyl)-phenylmethyl]imidazole
4.2 InChl
InChI=1S/C22H16F2N2/c23-19-12-10-18(11-13-19)22(26-15-14-25-16-26,17-6-2-1-3-7-17)20-8-4-5-9-21(20)24/h1-16H
4.3 InChlKey
QHMWCHQXCUNUAK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C2=CC=C(C=C2)F)(C3=CC=CC=C3F)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
