3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
0.4744 -2.4241 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3386 -0.2049 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4732 0.6957 0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7662 -0.4056 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4057 0.1938 -1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4018 0.1924 1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9283 0.0796 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9246 0.0793 1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2405 1.1332 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6170 -1.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7015 0.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9200 -0.5410 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7704 1.7133 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1848 -1.0960 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0625 1.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2674 -0.2152 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9546 -1.4872 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0244 -0.3131 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1449 1.2535 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1408 1.2520 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0185 -0.3156 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3602 0.5754 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2340 -0.9723 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2307 -0.9724 1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3534 0.5752 2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0448 1.6741 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0445 1.6736 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2377 1.6885 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6185 2.7871 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3401 -2.1685 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9210 1.8436 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2812 -0.6067 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 28 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 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 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-piperidin-4-yl-3H-isoindol-1-one
4.2 InChl
InChI=1S/C13H16N2O/c16-13-12-4-2-1-3-10(12)9-15(13)11-5-7-14-8-6-11/h1-4,11,14H,5-9H2
4.3 InChlKey
CIIHUTUQILHWCS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNCCC1N2CC3=CC=CC=C3C2=O
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
