3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-0.7943 3.1560 0.0948 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1582 -0.0148 -2.1527 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6816 -1.8745 0.1558 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1871 -1.6899 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9189 0.7965 0.1389 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8877 -0.9519 -0.9588 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8376 -1.5003 0.0659 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3391 0.5697 0.1862 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7240 -0.2197 1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0277 -0.3125 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3365 0.3989 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3028 2.0425 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1402 1.7806 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2222 -0.4633 1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7446 -0.1629 -1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6153 -0.1246 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6657 -1.1800 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1854 2.6823 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6920 0.7671 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4786 2.1580 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0636 -2.1805 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8749 -3.6766 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8544 1.5380 0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4327 0.3226 2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2165 -1.1919 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1245 -0.9388 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0600 -0.8890 1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7715 0.4827 1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4963 -1.0755 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1900 -1.4248 -1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0186 3.7530 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7283 0.4569 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3313 2.8310 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0004 -2.0777 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2699 -3.9925 -0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3754 -3.9661 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8473 -4.1741 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 15 2 0 0 0 0
3 17 2 0 0 0 0
4 21 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
6 30 1 0 0 0 0
7 16 1 0 0 0 0
7 21 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 23 1 0 0 0 0
9 14 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
16 19 2 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
4.2 InChl
InChI=1S/C15H15N3O4/c1-8(19)16-11-4-2-3-9-10(11)7-18(15(9)22)12-5-6-13(20)17-14(12)21/h2-4,12H,5-7H2,1H3,(H,16,19)(H,17,20,21)
4.3 InChlKey
IUJSAVPLRWRWOF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC=CC2=C1CN(C2=O)C3CCC(=O)NC3=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
