3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 0 0 0 0 0 0999 V2000
2.8554 2.3296 1.4521 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.7881 0.3627 1.7463 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6860 -0.5541 1.2128 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7601 0.3288 -0.8531 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7057 -0.7704 -0.0662 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8121 1.4116 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5196 -1.0045 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0757 -0.3535 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3436 0.9510 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0408 -1.4297 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1053 2.0312 0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0440 2.5278 -1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3708 -2.0023 -1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0191 -1.0904 1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6731 -0.3732 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6539 -0.9612 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9491 -0.4409 0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8681 -0.1957 -0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4991 -0.2810 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6275 0.7709 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5296 -1.5741 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9078 0.8513 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8100 -1.4936 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9331 0.1853 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9383 0.7746 -2.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2231 -0.1954 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6740 1.7386 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0774 0.8087 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8027 -1.6597 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8713 -2.3622 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7184 0.6284 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8017 1.3956 1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1711 2.2588 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5599 2.9749 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0658 2.9222 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8854 2.1580 -2.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3552 3.3662 -1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2280 -3.0297 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0981 -1.9806 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4404 -1.7710 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0554 -2.1343 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0333 -0.6861 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3765 -0.5674 1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4852 -1.3365 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5724 -2.0539 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8496 -0.6328 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1511 -1.1846 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0084 -2.5271 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4417 1.7985 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2566 -2.3858 -0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7810 1.1974 0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9352 0.1454 -0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9110 -0.5081 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2004 0.5052 -2.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9301 0.7407 -2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7467 1.8100 -1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 15 2 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 31 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
5 44 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 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
14 43 1 0 0 0 0
15 16 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
18 47 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-bromo-4-propan-2-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
4.2 InChl
InChI=1S/C20H31BrN2O2/c1-13(2)14-7-8-17(16(21)9-14)25-12-18(24)22-15-10-19(3,4)23-20(5,6)11-15/h7-9,13,15,23H,10-12H2,1-6H3,(H,22,24)
4.3 InChlKey
OTTDLWFVHQYRDA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC(=C(C=C1)OCC(=O)NC2CC(NC(C2)(C)C)(C)C)Br
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
