3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
-1.4838 -1.6722 0.4351 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9679 -1.2797 -2.4053 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2436 1.7279 1.2589 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6308 0.1381 0.2924 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9869 -1.4904 2.6825 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6317 1.2372 -0.3919 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.9122 0.2567 -0.9010 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7803 -0.2884 0.2491 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3701 1.6733 -1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2744 -0.1490 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8747 1.7197 -1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5738 0.2256 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0695 1.3514 -0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4381 -0.5465 -1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0728 0.9684 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8014 -0.5757 -1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4361 0.9393 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6309 -2.1403 1.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3004 0.1673 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2872 -3.5985 1.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9225 -2.0393 -3.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8406 2.4541 2.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0737 0.9212 1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1019 -0.3860 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5829 0.2694 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8335 2.0040 -2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1449 2.4123 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5422 -0.8287 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8510 -0.4902 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1499 2.7589 -1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1082 1.1275 -2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6360 1.0365 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3949 0.7449 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3454 2.3941 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5275 -1.1539 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8277 1.5119 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2488 -3.7434 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4011 -3.9671 2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9642 -4.1586 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3901 -2.8126 -2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3753 -2.5580 -3.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6589 -1.3947 -3.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0348 3.0000 2.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5488 3.2067 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2791 1.7855 3.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1565 0.7786 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6384 0.5717 2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9082 1.9908 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 18 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
16 19 2 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[1-methyl-4-(2,4,6-trimethoxyphenyl)piperidin-3-yl] acetate
4.2 InChl
InChI=1S/C17H25NO5/c1-11(19)23-16-10-18(2)7-6-13(16)17-14(21-4)8-12(20-3)9-15(17)22-5/h8-9,13,16H,6-7,10H2,1-5H3
4.3 InChlKey
AHNPFVYJZRFONV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1CN(CCC1C2=C(C=C(C=C2OC)OC)OC)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
