3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 0 0 0 0 0 0999 V2000
-1.2910 0.9155 0.9243 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4523 0.3971 0.2383 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5377 -0.5713 -0.6779 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5853 -0.2058 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8457 -1.6006 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8217 0.6900 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1369 0.0870 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0628 0.6927 0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1765 -1.5623 1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6156 2.0907 -0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8340 -0.8571 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2311 0.3352 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5057 -1.1454 -1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3187 1.7035 1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5584 0.5232 0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1602 -0.5501 1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2078 1.2103 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1059 -0.2632 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4414 -0.9458 0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4892 0.8149 -0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1729 -2.1467 -2.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4654 -1.2928 2.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5641 2.3671 -1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4757 -0.6861 -0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4087 -0.2864 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9798 -2.2559 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6786 -2.0726 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6810 0.2277 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0877 0.8090 0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6393 1.0030 1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1416 -1.0872 1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4059 -1.0516 2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2482 -2.5868 2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3330 2.0501 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8399 2.6379 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5437 2.6662 -0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5956 -1.3707 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8593 1.2450 2.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9076 2.5377 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4014 2.1356 2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9237 -1.7882 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0087 1.3424 -1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9109 -2.2693 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5639 -1.8227 -3.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6013 -3.1220 -2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6898 -1.9437 1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0088 -0.5998 2.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1621 -1.9191 2.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7957 2.0149 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2933 2.9518 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1085 3.0508 -0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4146 -1.4272 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0238 -1.1243 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0632 0.1678 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 30 1 0 0 0 0
3 12 2 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
5 9 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 10 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 2 0 0 0 0
11 37 1 0 0 0 0
13 21 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,6-dimethyl-N-pentan-3-yl-2-(2,4,6-trimethylphenoxy)pyridin-4-amine
4.2 InChl
InChI=1S/C21H30N2O/c1-8-18(9-2)23-19-12-16(6)22-21(17(19)7)24-20-14(4)10-13(3)11-15(20)5/h10-12,18H,8-9H2,1-7H3,(H,22,23)
4.3 InChlKey
VIZBSVDBNLAVAW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(CC)NC1=C(C(=NC(=C1)C)OC2=C(C=C(C=C2C)C)C)C
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
