3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 22 0 0 0 0 0 0 0999 V2000
-2.8308 -1.4554 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8310 1.4550 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3262 0.0000 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4263 -1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4264 1.1579 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7193 0.0001 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8417 -0.7657 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8417 0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1664 -2.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1659 2.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3424 -1.2661 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3421 1.2664 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5680 -2.4479 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5676 2.4482 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4190 -3.3148 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4196 3.3147 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4271 -1.3428 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4268 1.3433 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0713 -3.4117 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0708 3.4121 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 8 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 2 0 0 0 0
4 7 1 0 0 0 0
4 9 2 0 0 0 0
5 8 1 0 0 0 0
5 10 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
acenaphthylene-1,2-dione
4.2 InChl
InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H
4.3 InChlKey
AFPRJLBZLPBTPZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C3C(=C1)C(=O)C(=O)C3=CC=C2
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