3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 1 0 0 0 0 0999 V2000
-2.1823 -0.1129 2.1591 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0815 -2.5692 -0.0846 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2547 1.9489 -0.1464 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1712 0.1033 -0.1311 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9290 -2.5756 0.0456 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7278 -0.3277 -0.1389 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1517 0.0124 0.9757 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1130 -0.7151 -0.1813 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7971 -0.1540 -1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2597 -0.5643 -1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9827 0.3800 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7821 -0.2232 1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6356 -0.9781 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2112 -1.3753 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0154 1.3944 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4225 1.0447 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3537 0.7382 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9580 -0.1028 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6237 -1.9701 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3934 2.7431 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3319 -0.2671 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7157 2.0936 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9680 -1.6118 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7412 3.0885 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2258 -1.8058 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3127 -0.5382 -2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7639 0.9367 -1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3603 -1.6536 -1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7703 -0.1245 -2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6207 0.3126 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3599 -3.0248 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6536 3.5386 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3862 0.0031 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7629 2.3878 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0338 4.1345 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8032 -2.1500 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 14 2 0 0 0 0
3 16 2 0 0 0 0
4 18 2 0 0 0 0
5 23 1 0 0 0 0
5 36 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 18 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
15 16 1 0 0 0 0
15 20 2 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
19 23 2 0 0 0 0
19 31 1 0 0 0 0
20 24 1 0 0 0 0
20 32 1 0 0 0 0
21 23 1 0 0 0 0
21 33 1 0 0 0 0
22 24 2 0 0 0 0
22 34 1 0 0 0 0
24 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,6-dioxopiperidin-3-yl)-5-hydroxybenzo[de]isoquinoline-1,3-dione
4.2 InChl
InChI=1S/C17H12N2O5/c20-9-6-8-2-1-3-10-14(8)11(7-9)17(24)19(16(10)23)12-4-5-13(21)18-15(12)22/h1-3,6-7,12,20H,4-5H2,(H,18,21,22)
4.3 InChlKey
WGTKYDFLBDSIPX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC4=CC(=CC(=C43)C2=O)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
