3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 21 0 0 0 0 0 0 0999 V2000
0.5189 -2.6830 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6743 1.5891 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5588 -1.7739 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3880 -0.6824 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6843 -1.2159 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3799 -0.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4639 0.7946 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7683 -0.1391 -0.0009 C 1 0 0 0 0 0 0 0 0 0 0 0
-0.1866 -1.6783 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0788 2.0849 0.0013 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.9281 0.6140 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3062 1.1482 -0.0008 C 1 0 0 0 0 0 0 0 0 0 0 0
1.4633 2.2579 0.0010 C 1 0 0 0 0 0 0 0 0 0 0 0
-0.5576 2.9657 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3824 1.3038 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8844 3.2592 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0209 -2.6773 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3823 -0.8854 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6790 -1.0313 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3591 -2.1721 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 17 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 2 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
M ISO 4 8 13 10 13 12 13 13 13
4. 国际命名与标识
4.1 IUPAC Name
5-amino-2,3-dihydrophthalazine-1,4-dione
4.2 InChl
InChI=1S/C8H7N3O2/c9-5-3-1-2-4-6(5)8(13)11-10-7(4)12/h1-3H,9H2,(H,10,12)(H,11,13)/i1+1,2+1,3+1,5+1
4.3 InChlKey
HWYHZTIRURJOHG-SAXDBNRNSA-N
4.4 Canonical SMILES
C1=CC2=C(C(=C1)N)C(=O)NNC2=O
4.5 lsomeric SMILES
[13CH]1=[13CH]C2=C(C(=O)NNC2=O)[13C](=[13CH]1)N
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