3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
0.7622 2.1066 0.2586 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8751 0.0631 -0.3630 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1135 0.8413 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0634 -0.9563 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1876 -0.2292 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4984 -1.4092 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7001 0.8873 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4211 0.0519 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8239 0.8975 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1596 0.2320 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2144 -1.1221 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2837 0.9986 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4624 -1.7440 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5318 0.3769 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6211 -0.9944 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2351 1.4305 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1653 1.5187 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9605 -0.5408 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3788 -1.8035 0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5517 -0.5312 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0454 0.1272 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9874 -1.6768 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5327 -2.2860 -0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7667 1.4051 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6429 1.6674 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4359 -0.7106 0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3495 -0.4257 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3420 -1.7440 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2365 2.0667 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5327 -2.8118 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4343 0.9602 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5930 -1.4785 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 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 12 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-phenyl-3-pyrrolidin-1-ylpropan-1-one
4.2 InChl
InChI=1S/C13H17NO/c15-13(12-6-2-1-3-7-12)8-11-14-9-4-5-10-14/h1-3,6-7H,4-5,8-11H2
4.3 InChlKey
WRSWNYCNECGVNL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(C1)CCC(=O)C2=CC=CC=C2
4.5 lsomeric SMILES
-
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
