3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
5.2598 3.9896 0.5612 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0471 -2.9016 0.3391 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4152 0.9774 -0.0706 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6564 -0.7458 -0.3299 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9853 1.6550 0.1360 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5034 1.4144 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3025 0.6139 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8248 -0.0269 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0916 -1.0267 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6724 3.0705 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7516 -1.7529 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3191 -1.4303 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5718 -1.6117 -1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7054 -0.9438 1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2108 -1.3065 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3445 -0.6386 1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4030 -0.8202 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7972 -0.5072 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9694 -0.2442 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3652 0.0687 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8023 1.2924 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2892 -0.8500 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0871 0.6790 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1633 1.5976 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6501 -0.5448 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3046 -0.0074 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6100 1.5403 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9849 2.0949 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9398 1.6209 -0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2215 0.7697 -0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6320 0.7184 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9053 -0.1976 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5281 -0.1837 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2860 -2.0457 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4505 -0.9584 -1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5914 3.2438 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0743 3.2528 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0467 4.8824 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0405 -1.9899 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2790 -0.7980 2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3582 -1.4531 -2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1194 -0.2598 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0943 2.0189 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9627 -1.8078 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4980 2.5526 -0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3129 -1.3033 0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3192 0.3956 0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1209 -0.1895 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2769 -0.9298 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 38 1 0 0 0 0
2 11 2 0 0 0 0
3 23 1 0 0 0 0
3 26 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 9 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 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
14 16 2 0 0 0 0
14 40 1 0 0 0 0
15 17 2 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
18 19 3 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
22 25 2 0 0 0 0
22 44 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R)-3-(hydroxymethyl)piperidin-1-yl]-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methanone
4.2 InChl
InChI=1S/C22H23NO3/c1-26-21-12-8-18(9-13-21)5-4-17-6-10-20(11-7-17)22(25)23-14-2-3-19(15-23)16-24/h6-13,19,24H,2-3,14-16H2,1H3/t19-/m1/s1
4.3 InChlKey
VSLWUPHHCFQTDB-LJQANCHMSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C(=O)N3CCCC(C3)CO
4.5 lsomeric SMILES
COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C(=O)N3CCC[C@H](C3)CO
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
