3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
3.7210 -1.6983 1.5603 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6388 -1.8983 -0.6590 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5976 0.4341 0.0947 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7196 -1.5990 -0.0718 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6202 1.9650 0.4005 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1943 -1.4582 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8310 -0.9129 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2177 -3.0278 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1544 -0.9550 -0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9464 -1.0980 1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2516 0.6187 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7357 -0.6492 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6543 -0.9721 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6428 1.9252 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4610 -1.1680 0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1899 -1.0885 -1.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7891 -1.4764 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3135 -1.5904 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5384 -1.4020 -1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3278 3.0269 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2250 3.1739 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8902 -1.9659 0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6723 4.2532 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6286 4.3367 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6211 3.2263 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7940 -3.3905 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2377 -3.4199 0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6234 -3.4529 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2778 0.1333 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1479 -1.4102 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7467 -1.2082 -1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0606 -0.0128 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3734 -1.4492 2.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9435 -1.5501 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2971 1.1562 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0665 -1.0824 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5603 -0.9357 -2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9554 -1.4923 -2.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3394 2.9654 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2604 -2.9685 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6649 -1.2334 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1735 5.1417 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1506 5.2876 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6789 3.8986 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3069 3.5792 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9573 2.2349 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 22 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
3 35 1 0 0 0 0
4 7 2 0 0 0 0
4 12 1 0 0 0 0
5 14 1 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 20 2 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 19 2 0 0 0 0
16 37 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 38 1 0 0 0 0
20 23 1 0 0 0 0
20 39 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(1,3-benzodioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]-6-methylpyridine
4.2 InChl
InChI=1S/C20H21N3O2/c1-12-6-5-7-14(21-12)18-17(22-19(23-18)20(2,3)4)13-8-9-15-16(10-13)25-11-24-15/h5-10H,11H2,1-4H3,(H,22,23)
4.3 InChlKey
WGZOTBUYUFBEPZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC(=CC=C1)C2=C(N=C(N2)C(C)(C)C)C3=CC4=C(C=C3)OCO4
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
