3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
1.3960 -0.0845 1.9880 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1994 -1.7568 -0.4656 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8860 2.7692 0.2268 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2547 -0.3775 -0.6297 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1159 0.5742 -0.1537 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3111 -0.3273 0.6743 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0047 -2.7141 -0.3865 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3041 0.8006 -0.2425 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8458 0.3339 -1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3331 0.6067 -1.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9738 0.0680 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7123 -0.6691 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0486 1.5739 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0614 -0.0967 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1503 -0.4427 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3536 0.9137 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1977 -1.3398 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9809 -1.0068 1.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6152 1.4446 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4854 -0.8242 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6921 0.5545 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5053 1.8704 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3477 0.8624 -2.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6781 -0.7374 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5390 1.6800 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7442 0.2549 -2.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3130 -1.7607 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9086 -1.4898 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2062 -0.2640 2.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7744 2.5042 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3499 -1.4841 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7042 0.9283 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7988 -3.3397 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0720 -3.0843 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
7 17 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 21 2 0 0 0 0
19 30 1 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
4.2 InChl
InChI=1S/C14H13N3O4/c1-16-10(18)6-5-9(13(16)20)17-12(19)7-3-2-4-8(15)11(7)14(17)21/h2-4,9H,5-6,15H2,1H3
4.3 InChlKey
YSWQOCGODHPKED-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=O)CCC(C1=O)N2C(=O)C3=C(C2=O)C(=CC=C3)N
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
