3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
3.4183 -0.2192 0.6810 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9525 -0.8150 0.2155 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.9920 -0.1934 -1.1680 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5358 -0.2485 -1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3810 0.4184 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5266 0.0554 1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1060 0.5389 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4094 -1.5933 -1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0053 0.9313 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3969 -1.0327 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0714 0.1032 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2486 2.2450 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3785 0.5879 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5556 2.7296 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6205 1.9010 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5943 -1.4140 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9526 -1.3772 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4551 -2.6174 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7433 0.4334 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9512 0.7608 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9212 -0.8575 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6222 -0.5030 2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1729 0.9398 1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6798 1.0105 2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5552 -2.2508 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8848 -2.0662 -2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3356 -1.5467 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7003 -1.7361 -0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9606 -0.1026 0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6923 -1.4798 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8799 -0.9159 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5709 2.9026 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7443 3.7519 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6366 2.2839 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8355 -1.4977 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1257 -2.2801 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0249 -0.5061 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7582 -1.2813 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5884 -3.5548 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4703 -2.6324 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1941 -2.5773 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 10 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 19 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 2 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-1,3-dimethyl-4-(3-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine
4.2 InChl
InChI=1S/C16H23NO/c1-12(2)18-15-7-5-6-14(10-15)16-8-9-17(4)11-13(16)3/h5-8,10,12-13H,9,11H2,1-4H3/t13-/m0/s1
4.3 InChlKey
JCOCMGVCOFDDLL-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC1CN(CC=C1C2=CC(=CC=C2)OC(C)C)C
4.5 lsomeric SMILES
C[C@H]1CN(CC=C1C2=CC(=CC=C2)OC(C)C)C
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
