3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 0 0 0 0 0 0999 V2000
1.6412 0.9340 0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8176 -0.3475 -0.7489 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0452 1.6598 1.7202 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4746 0.6744 0.4964 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9074 0.6516 -0.2326 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2431 0.1712 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1395 1.2729 -1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2733 1.2608 1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1687 2.3359 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6468 1.8593 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5171 -1.1843 0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3422 -0.0155 2.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3819 0.2923 -2.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1500 2.0303 -2.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7974 0.9382 0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9789 -0.3068 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7512 -0.0697 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6214 -1.6538 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6629 -0.6845 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7340 -0.4028 -1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9152 -1.7409 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0754 -2.7259 -0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5578 -1.6325 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6288 -1.3508 -1.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5408 -1.9656 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8618 2.0854 1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3272 0.8498 2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7485 3.2126 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5117 2.6826 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1293 2.7526 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3178 -1.1618 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1971 -1.9759 0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1095 -1.4988 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9340 -0.9268 1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9651 0.8738 2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8493 -0.1436 3.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1126 0.8289 -3.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0647 -0.4326 -2.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3907 -0.2746 -1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7552 2.7351 -1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6312 2.6079 -2.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8378 1.3453 -2.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6866 -0.4383 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0435 0.0694 -1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7688 -1.4471 1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3269 -2.7558 0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6637 -1.0783 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5622 -3.6951 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1430 -2.6899 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2674 -2.1118 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6176 -1.6083 -2.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2378 -2.7034 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 5 1 0 0 0 0
2 16 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 22 2 0 0 0 0
19 23 1 0 0 0 0
19 43 1 0 0 0 0
20 24 2 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 25 2 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2,2,6,6-tetramethyl-1-(2-methylprop-2-enoyloxy)piperidin-4-yl] benzoate
4.2 InChl
InChI=1S/C20H27NO4/c1-14(2)17(22)25-21-19(3,4)12-16(13-20(21,5)6)24-18(23)15-10-8-7-9-11-15/h7-11,16H,1,12-13H2,2-6H3
4.3 InChlKey
MEURPEHDRIDICJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)C(=O)ON1C(CC(CC1(C)C)OC(=O)C2=CC=CC=C2)(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
