3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
2.4171 -2.2215 0.5804 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7718 -1.4728 -0.3094 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9117 2.9061 0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6118 -0.3220 0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8760 0.0465 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2165 1.3913 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9262 -0.9352 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7326 1.0797 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4531 -1.0370 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1810 -0.3083 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0354 -0.9675 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3096 -0.3825 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4756 1.0022 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4173 -1.2142 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6910 -0.6614 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7494 1.5549 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8570 0.7231 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5299 -2.8789 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7365 3.6974 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9091 -0.1372 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8946 -0.0190 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4394 1.7109 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5468 2.1781 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9438 -1.9288 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1381 -1.0349 1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1194 1.7246 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3974 1.1660 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2041 0.7186 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0403 -2.0121 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6055 1.6268 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2360 -2.2842 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8496 1.1540 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4990 -3.3705 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9053 -3.1656 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1227 -3.2342 0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0390 3.5687 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2642 3.5158 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0510 4.7463 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 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
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
14 15 2 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
4.2 InChl
InChI=1S/C15H19NO3/c1-18-13-9-12(10-14(11-13)19-2)5-6-15(17)16-7-3-4-8-16/h5-6,9-11H,3-4,7-8H2,1-2H3/b6-5+
4.3 InChlKey
BRRDATYVUWMJSQ-AATRIKPKSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1)C=CC(=O)N2CCCC2)OC
4.5 lsomeric SMILES
COC1=CC(=CC(=C1)/C=C/C(=O)N2CCCC2)OC
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
