3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-2.7579 1.8277 0.2001 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6206 -1.1940 0.9232 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6612 -1.3911 -2.0720 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7282 -0.7507 -0.9176 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0704 -0.0629 0.5126 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7864 0.7046 -1.1899 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1894 0.9862 -0.0215 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0573 0.0922 -2.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 -0.2343 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8290 -1.0913 -2.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9467 -0.1921 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0603 2.2160 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9547 0.6215 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2104 3.4451 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1039 -0.9456 -1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0954 0.6576 1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2595 -1.5161 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9791 -0.5926 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4882 0.2251 0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6915 -1.8557 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2852 -1.5449 1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5064 0.6953 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1185 -1.2093 2.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3396 1.0309 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6456 0.0786 2.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2315 1.6302 -1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3794 1.2080 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5718 0.8647 -2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7744 -0.2157 -3.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4691 -1.0550 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7955 0.0226 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2187 -1.9403 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3959 -1.4217 -2.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4623 -0.5992 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5956 -1.0259 -0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7030 2.4088 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7268 2.0538 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5760 3.5597 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2405 3.4453 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8419 4.3394 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9794 1.7399 1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9353 0.4057 2.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0496 -1.8891 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5648 -2.0009 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2426 0.6769 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7006 0.5420 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8956 -1.5698 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8594 -2.9336 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8795 -2.5513 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2763 1.4447 -0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3567 -1.9507 2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7502 2.0336 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2944 0.3399 3.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 15 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 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 18 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
22 24 2 0 0 0 0
22 50 1 0 0 0 0
23 25 2 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3S,4S)-1-benzoyl-3-ethylpiperidin-4-yl]-1-morpholin-4-ylethanone
4.2 InChl
InChI=1S/C20H28N2O3/c1-2-16-15-22(20(24)17-6-4-3-5-7-17)9-8-18(16)14-19(23)21-10-12-25-13-11-21/h3-7,16,18H,2,8-15H2,1H3/t16-,18+/m1/s1
4.3 InChlKey
XBLYBWMFYHUOIG-AEFFLSMTSA-N
4.4 Canonical SMILES
CC[C@@H]1CN(CC[C@H]1CC(=O)N2CCOCC2)C(=O)C3=CC=CC=C3
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
