3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 0 0 0 0 0 0999 V2000
7.4158 1.6962 0.1173 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7184 2.5418 1.6181 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6414 2.9552 -0.5695 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7168 -1.2544 -0.0297 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4191 0.9388 -0.2130 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5719 -0.5926 0.2944 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7801 -1.8446 0.4329 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7718 0.1316 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3926 0.4195 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4843 -0.6207 -1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1964 1.6265 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3400 -0.3995 1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0082 -0.4561 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7210 1.7888 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8649 -0.2359 1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3019 -0.0231 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8824 0.5911 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6335 -1.0664 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7927 0.2949 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0441 0.9803 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5754 -2.1574 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7224 1.4054 0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5863 1.2235 -1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2372 -3.4107 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9245 2.0612 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8055 1.8903 -1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2008 -4.4113 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6909 -2.8426 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4515 2.2972 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4537 -4.1300 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0249 -2.5050 1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8039 3.1079 0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1277 -0.2517 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2410 -1.6910 -1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7324 2.2154 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8325 2.0612 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0899 -1.4597 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8786 0.1296 2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3815 -0.0138 -2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4625 -1.4526 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0746 2.2975 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9739 2.4517 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3159 -1.2214 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1338 0.3667 2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1970 -2.1388 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5854 -0.5945 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1228 -1.5004 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3241 1.2291 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0602 0.8937 -2.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2644 -3.6329 -0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2243 2.0779 -2.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9766 -5.4077 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2137 -4.9021 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2271 -3.1243 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0646 -1.4553 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8132 -2.6675 0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8763 4.1766 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7370 2.6180 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 25 1 0 0 0 0
2 32 1 0 0 0 0
3 29 1 0 0 0 0
3 32 1 0 0 0 0
4 16 1 0 0 0 0
4 18 1 0 0 0 0
4 45 1 0 0 0 0
5 16 2 0 0 0 0
5 19 1 0 0 0 0
6 17 1 0 0 0 0
6 46 1 0 0 0 0
6 47 1 0 0 0 0
7 21 1 0 0 0 0
7 28 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
22 25 1 0 0 0 0
22 48 1 0 0 0 0
23 26 2 0 0 0 0
23 49 1 0 0 0 0
24 27 1 0 0 0 0
24 50 1 0 0 0 0
25 29 2 0 0 0 0
26 29 1 0 0 0 0
26 51 1 0 0 0 0
27 30 2 0 0 0 0
27 52 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(1,3-benzodioxol-5-yl)-5-(6-methylpyridin-2-yl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxamide
4.2 InChl
InChI=1S/C25H26N4O3/c1-15-3-2-4-17(27-15)21-20(16-5-6-18-19(13-16)32-14-31-18)28-23(29-21)25-10-7-24(8-11-25,9-12-25)22(26)30/h2-6,13H,7-12,14H2,1H3,(H2,26,30)(H,28,29)
4.3 InChlKey
JUHTXZGCTPDXRU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC(=CC=C1)C2=C(N=C(N2)C34CCC(CC3)(CC4)C(=O)N)C5=CC6=C(C=C5)OCO6
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
