3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
0.0885 -1.0810 0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 3.3503 0.1613 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2737 0.0970 -2.1670 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5112 -2.2913 0.0729 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8514 -0.7170 0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1636 1.0100 0.1453 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9261 -3.3608 0.0841 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8607 -1.0993 -1.0076 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5394 0.5907 0.1848 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0997 0.9751 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4315 0.6178 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8164 -0.2762 1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1046 -1.3739 1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6281 -1.2255 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6956 2.3021 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0975 0.1361 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0405 -2.8932 1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5469 -2.7504 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7656 2.3304 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2675 -0.7213 1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8365 -0.1576 -1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3683 1.6547 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6022 3.3417 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6028 -1.4618 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9577 3.0034 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1873 1.4759 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1799 -1.1682 1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6095 0.2827 2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0902 -1.0707 1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3596 -1.0639 2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2415 -0.8121 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6744 -0.9091 -1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0102 -3.2099 0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3376 -3.3619 2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5316 -3.0628 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2181 -3.1134 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4591 -1.3855 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9412 0.1391 1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8520 -4.3748 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4337 1.4371 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2870 4.3784 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0922 -1.5878 -1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7076 3.7898 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 19 2 0 0 0 0
3 21 2 0 0 0 0
4 24 2 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 39 1 0 0 0 0
8 21 1 0 0 0 0
8 24 1 0 0 0 0
8 42 1 0 0 0 0
9 12 1 0 0 0 0
9 21 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 22 2 0 0 0 0
12 20 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
20 24 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,6-dioxopiperidin-3-yl)-4-piperazin-1-ylisoindole-1,3-dione
4.2 InChl
InChI=1S/C17H18N4O4/c22-13-5-4-12(15(23)19-13)21-16(24)10-2-1-3-11(14(10)17(21)25)20-8-6-18-7-9-20/h1-3,12,18H,4-9H2,(H,19,22,23)
4.3 InChlKey
APURBVBIOACKLC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)N4CCNCC4
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
