3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 1 0 0 0 0 0999 V2000
2.4192 2.1947 0.7961 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7790 0.7772 -0.8753 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4458 0.2700 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3883 1.5170 -0.6109 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0396 0.8494 -1.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1760 -1.0211 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8728 0.4182 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8839 1.4863 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1161 -2.1243 -1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1874 0.9861 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8159 -1.1275 1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8891 -0.0133 -1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7573 1.9191 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6960 -3.3337 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5216 1.1224 1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3960 -2.3368 1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2232 0.1232 -0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9553 1.0419 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3359 -3.4399 0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5393 0.6911 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0907 2.4688 -0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7717 1.3738 -2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7043 0.3406 -2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3817 -2.0600 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4056 1.3249 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8535 -0.2883 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6601 -0.4616 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9225 2.8084 1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4215 2.3567 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6483 -4.1930 -1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7679 1.5639 2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8897 -2.4212 2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0159 -0.2137 -1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8848 0.5873 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 -4.3819 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5781 0.7969 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
1 28 1 0 0 0 0
2 8 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 6 1 0 0 0 0
3 7 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 21 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
9 14 1 0 0 0 0
9 24 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 16 2 0 0 0 0
11 26 1 0 0 0 0
12 17 2 0 0 0 0
12 27 1 0 0 0 0
13 18 2 0 0 0 0
13 29 1 0 0 0 0
14 19 2 0 0 0 0
14 30 1 0 0 0 0
15 20 2 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,2-diphenylcyclopropyl)-1H-imidazole
4.2 InChl
InChI=1S/C18H16N2/c1-3-7-14(8-4-1)18(15-9-5-2-6-10-15)13-16(18)17-19-11-12-20-17/h1-12,16H,13H2,(H,19,20)
4.3 InChlKey
YHOXISQVIBOZGS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(C1(C2=CC=CC=C2)C3=CC=CC=C3)C4=NC=CN4
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
