3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
1.1896 -2.7290 -0.8222 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6241 2.8170 0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4323 0.4824 -2.3016 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9966 -1.5042 1.8460 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1032 0.1362 0.2787 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5264 -1.1115 0.1737 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3502 -0.7501 -0.2940 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8806 0.9528 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9024 -1.0963 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6989 0.1752 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7448 -1.9137 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2328 0.8985 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3091 -1.6424 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0807 -0.8096 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1530 -1.5196 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5113 2.1174 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.1578 -1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1357 -0.8270 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0760 0.6994 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2439 0.1041 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9660 1.6339 -1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3108 0.4118 1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0555 1.9609 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2261 1.3560 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6380 1.2807 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9769 1.8441 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8089 -1.7125 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6992 -0.8607 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8705 -0.0457 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7999 0.7914 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5760 -2.8008 -0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9841 -2.2633 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0615 1.2067 -1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1364 0.2752 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1843 0.1551 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0094 -0.6305 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0561 -1.7151 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2741 -2.4842 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7581 1.8296 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6929 2.8394 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8349 2.0995 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4422 -0.0526 2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3864 3.0976 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7825 2.6921 -0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0823 1.6294 1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 16 1 0 0 0 0
2 43 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 24 2 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
4.2 InChl
InChI=1S/C17H21N3O4/c21-12-11-18-7-9-19(10-8-18)15(22)5-6-20-16(23)13-3-1-2-4-14(13)17(20)24/h1-4,21H,5-12H2
4.3 InChlKey
MOWRLPDFNRKQJS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CCO)C(=O)CCN2C(=O)C3=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
