3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-5.2068 0.2321 0.8929 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9625 -1.0793 -0.9932 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8768 2.1724 0.0723 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4433 3.9038 -0.3474 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8908 -1.4176 0.9616 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9222 -0.9291 -0.5769 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4499 -1.3150 0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4505 -0.2184 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7868 -2.4305 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5933 0.2200 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9023 -1.9037 -1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0487 -0.4851 -1.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6165 -0.7291 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9554 0.4360 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2244 -0.0972 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7253 1.7541 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1470 0.7911 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5687 -1.4552 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3398 0.8780 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6886 2.7039 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3757 0.3680 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7967 -1.8945 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6986 -0.9842 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8773 1.9107 1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7654 -0.4313 1.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8624 -1.7580 1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7849 -0.6097 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9420 0.6593 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5337 -3.1217 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1598 -3.0233 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8995 0.9218 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2109 0.7678 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5215 -1.4657 -1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3781 -2.7603 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4174 -1.3256 -2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6324 0.0377 -2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1875 2.1937 -1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9013 -2.2108 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0367 1.3669 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1142 0.1331 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0277 1.1308 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0412 -2.9531 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7460 2.4255 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1680 1.4391 2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1077 2.6522 1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6652 -0.9520 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3240 0.0569 2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0839 0.2897 0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 13 2 0 0 0 0
3 17 1 0 0 0 0
3 20 1 0 0 0 0
4 20 2 0 0 0 0
5 23 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 24 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 1-[(7-methoxy-2-oxochromen-4-yl)methyl]piperidine-4-carboxylate
4.2 InChl
InChI=1S/C19H23NO5/c1-3-24-19(22)13-6-8-20(9-7-13)12-14-10-18(21)25-17-11-15(23-2)4-5-16(14)17/h4-5,10-11,13H,3,6-9,12H2,1-2H3
4.3 InChlKey
AEQYXFDOZIMRHR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1CCN(CC1)CC2=CC(=O)OC3=C2C=CC(=C3)OC
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
