3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
7.1835 1.0410 -0.6768 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3231 1.8422 0.9342 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8803 -0.2566 -0.0410 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4361 -0.6334 0.1216 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2393 -2.0189 1.1485 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0293 -0.8415 0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1684 -0.9983 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6359 -1.3433 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3584 -0.3558 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6086 -1.9265 1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8884 -0.7188 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7940 0.9313 -0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0421 -0.8072 -0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9601 0.5654 0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5282 0.2812 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3944 -1.1469 -1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3275 -0.3377 -1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2455 1.0347 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9292 0.5830 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6914 0.8615 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5578 -0.5667 -1.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2063 0.4374 -0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5066 2.3928 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7387 1.9810 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6744 -1.3566 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5797 -2.3927 0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6050 0.1914 -0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2178 -2.6492 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7851 1.3240 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2857 0.6676 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2267 1.6882 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5869 -1.5244 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4394 0.9273 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1296 0.6165 1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8962 -1.9265 -1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8550 -0.6928 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6530 1.7489 1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9574 -0.8970 -2.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1045 0.8447 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2956 2.8950 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8764 3.1579 1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2960 1.6395 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8636 1.5441 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1597 2.9105 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7390 2.2368 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 24 1 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 27 1 0 0 0 0
5 7 2 0 0 0 0
5 10 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 28 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
14 18 2 0 0 0 0
14 33 1 0 0 0 0
15 20 1 0 0 0 0
15 34 1 0 0 0 0
16 21 2 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-1-methylimidazol-2-amine
4.2 InChl
InChI=1S/C19H21N3O2/c1-22-18(15-7-9-16(23-2)10-8-15)13-21-19(22)20-12-14-5-4-6-17(11-14)24-3/h4-11,13H,12H2,1-3H3,(H,20,21)
4.3 InChlKey
LCVOJBGSGIOMKF-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=CN=C1NCC2=CC(=CC=C2)OC)C3=CC=C(C=C3)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
