3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-0.8697 -2.7060 1.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7060 0.4955 -0.8444 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4793 1.7193 0.1667 N 0 0 3 0 0 0 0 0 0 0 0 0
-3.0538 -2.3690 0.4272 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0396 -1.5463 -0.0525 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7484 -2.8200 -0.4420 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5262 0.8630 0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0657 -0.0635 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1636 1.2313 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1758 -0.9891 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7978 3.0871 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1328 -0.0870 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4385 -0.5705 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8385 2.0673 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6827 -1.9645 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4414 0.2664 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5910 4.0003 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1411 1.5887 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7492 -1.9653 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8196 -0.2377 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2058 0.3106 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3591 1.4829 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4609 0.5413 -1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2680 -0.6765 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0103 -0.3769 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7984 -1.5577 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8583 3.1439 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2765 3.4480 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6167 -0.7663 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6796 3.1049 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8570 -2.5960 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0541 -1.4065 -1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5453 4.0159 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1975 3.6817 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8800 5.0251 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9068 2.2601 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3432 -3.3137 0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9617 -1.9630 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5347 -2.2456 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0969 -3.4102 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 20 2 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 19 1 0 0 0 0
4 37 1 0 0 0 0
5 20 1 0 0 0 0
5 38 1 0 0 0 0
6 15 1 0 0 0 0
6 39 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 17 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
13 16 2 0 0 0 0
13 19 1 0 0 0 0
14 18 2 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[4-aminobutyl(ethyl)amino]-2,3-dihydrophthalazine-1,4-dione
4.2 InChl
InChI=1S/C14H20N4O2/c1-2-18(8-4-3-7-15)10-5-6-11-12(9-10)14(20)17-16-13(11)19/h5-6,9H,2-4,7-8,15H2,1H3,(H,16,19)(H,17,20)
4.3 InChlKey
LEOJISUPFSWNMA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CCCCN)C1=CC2=C(C=C1)C(=O)NNC2=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
