3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
-2.9814 -1.6078 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4422 -0.2030 1.2315 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4299 0.5405 -0.0152 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9574 -0.1438 -1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9778 -0.1573 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4793 -0.2550 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9464 -0.9140 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0855 0.6233 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8444 -0.5449 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7121 1.8675 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2372 -0.4685 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1048 1.9439 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8673 0.7759 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4002 -1.4568 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8257 1.5671 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6554 0.4207 -2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5352 -1.1506 -1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6548 0.3922 2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5832 -1.1759 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8345 -0.8344 -2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9213 0.7458 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6275 -1.9632 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0415 -0.9116 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7700 -0.6728 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3689 -1.5220 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1321 2.7863 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5945 2.9134 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9439 0.9080 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7559 -0.9552 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7477 -0.9608 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8324 -2.4628 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 24 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 12 2 0 0 0 0
10 26 1 0 0 0 0
11 13 2 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-3-(3-methoxyphenyl)piperidine
4.2 InChl
InChI=1S/C12H17NO/c1-14-12-6-2-4-10(8-12)11-5-3-7-13-9-11/h2,4,6,8,11,13H,3,5,7,9H2,1H3/t11-/m1/s1
4.3 InChlKey
LXCUAFVVTHZALS-LLVKDONJSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)C2CCCNC2
4.5 lsomeric SMILES
COC1=CC=CC(=C1)[C@@H]2CCCNC2
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
