3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 0 0 0 0 0 0999 V2000
-0.5118 -1.6790 0.1526 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7868 -3.2153 -1.0102 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1292 2.3984 1.4428 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2986 2.1665 -0.2800 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5145 -0.7524 0.6761 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7920 -1.8363 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0347 -2.7329 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1222 -0.4958 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2388 -2.0129 1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3568 0.1501 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6219 -2.5223 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6984 -0.1019 1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3426 0.8366 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3310 0.3684 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9508 2.1745 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6560 -2.1492 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9275 1.2380 -1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5470 3.0441 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5355 2.5757 -1.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7216 -1.1396 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9487 -1.3730 -0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0865 -0.4442 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0751 0.5509 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1752 -0.5603 -1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1521 1.4302 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2521 0.3189 -1.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2406 1.3142 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9795 2.4486 2.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5010 -1.6291 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8332 -3.6488 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2772 -3.0416 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2756 0.1952 0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2984 -0.6427 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0602 -1.8336 2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1045 -2.6819 1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5428 1.0684 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1304 0.4385 1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4031 -3.4780 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8609 -2.7134 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4558 -0.8523 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4754 0.4193 2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6442 -0.6721 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1953 2.5604 0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6969 0.8734 -2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2448 4.0867 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0004 3.2529 -2.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4432 -0.2285 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1586 -2.2963 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2315 0.6007 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2006 -1.3292 -2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0937 0.2175 -2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9563 1.9360 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1282 3.2813 2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0697 2.6714 1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8841 1.5428 2.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 25 1 0 0 0 0
3 28 1 0 0 0 0
4 27 1 0 0 0 0
4 52 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 12 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 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
15 18 2 0 0 0 0
15 43 1 0 0 0 0
16 20 1 0 0 0 0
17 19 2 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 2 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1-benzylpiperidin-4-yl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C23H27NO4/c1-27-22-15-18(7-9-21(22)25)8-10-23(26)28-17-20-11-13-24(14-12-20)16-19-5-3-2-4-6-19/h2-10,15,20,25H,11-14,16-17H2,1H3/b10-8+
4.3 InChlKey
QJDRBHVMOOPIGE-CSKARUKUSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)OCC2CCN(CC2)CC3=CC=CC=C3)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OCC2CCN(CC2)CC3=CC=CC=C3)O
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
