3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
0.1205 1.2906 -2.2658 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6132 3.4452 0.7357 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2701 -0.3952 0.5331 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2171 2.3382 -0.7239 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0427 0.3045 -0.0439 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4714 -0.1544 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4399 1.0351 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9285 -1.1904 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0159 1.0162 1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8815 -0.9257 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8858 0.5681 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3948 -1.5691 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3159 1.3482 -1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3526 1.6143 1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7818 2.5620 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4494 -1.3282 -1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1412 -1.6257 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2868 -2.4432 -1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9786 -2.7409 1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5513 -3.1495 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5262 -0.6359 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2248 1.7444 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4273 1.6010 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8356 -0.8312 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3595 -2.1210 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6909 1.8774 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3056 0.4009 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0289 0.1292 -1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5530 1.4350 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7043 -2.2568 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5168 -2.1054 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3066 2.1801 2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1300 0.8538 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2334 -0.6903 0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4916 2.9916 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2555 -0.8150 -2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7124 -1.3650 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7299 -2.7643 -2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1820 -3.2938 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2018 -4.0189 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 15 2 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 34 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
4 35 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 14 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-phenyl-3-piperidin-4-ylpiperidine-2,6-dione
4.2 InChl
InChI=1S/C16H20N2O2/c19-14-6-9-16(15(20)18-14,12-4-2-1-3-5-12)13-7-10-17-11-8-13/h1-5,13,17H,6-11H2,(H,18,19,20)
4.3 InChlKey
WCKABEIXAFZEIO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNCCC1C2(CCC(=O)NC2=O)C3=CC=CC=C3
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
