3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 45 0 0 0 0 0 0 0999 V2000
1.3492 -2.1861 0.1778 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6194 -4.4737 0.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9249 1.1483 -1.7166 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8985 1.3289 0.4805 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1467 2.9036 0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0111 1.6528 -0.2489 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0165 3.5137 0.0885 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3462 3.2086 -0.0403 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9065 -1.2198 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5080 0.1275 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4600 1.1525 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2799 -1.5386 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8110 0.8422 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0064 -2.2833 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9095 0.4426 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2194 -0.4955 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4178 -3.5945 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6802 -2.8933 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0265 2.5604 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7467 -3.9318 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6794 0.6342 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4667 0.5454 1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8184 1.9200 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0151 0.9297 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7360 -3.5738 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5711 1.0328 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8222 0.8459 1.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1158 1.4012 -0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2759 -0.7375 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7341 -3.1459 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2585 0.5566 -1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0648 -4.9661 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8564 0.3937 2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2631 -3.8022 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4213 -3.7367 -0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2640 0.9275 2.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7952 4.5024 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9790 4.0015 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4891 2.4015 -1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8772 0.6629 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 25 1 0 0 0 0
2 17 1 0 0 0 0
2 25 1 0 0 0 0
3 24 1 0 0 0 0
3 28 1 0 0 0 0
4 26 1 0 0 0 0
4 28 1 0 0 0 0
5 19 2 0 0 0 0
6 23 2 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
7 37 1 0 0 0 0
8 23 1 0 0 0 0
8 38 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
11 19 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 23 1 0 0 0 0
14 17 2 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 29 1 0 0 0 0
17 20 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
20 32 1 0 0 0 0
21 24 1 0 0 0 0
21 31 1 0 0 0 0
22 27 2 0 0 0 0
22 33 1 0 0 0 0
24 26 2 0 0 0 0
25 34 1 0 0 0 0
25 35 1 0 0 0 0
26 27 1 0 0 0 0
27 36 1 0 0 0 0
28 39 1 0 0 0 0
28 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
11-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione
4.2 InChl
InChI=1S/C20H12N2O6/c23-19-11-5-9-2-4-13-18(28-8-26-13)16(9)15(17(11)20(24)22-21-19)10-1-3-12-14(6-10)27-7-25-12/h1-6H,7-8H2,(H,21,23)(H,22,24)
4.3 InChlKey
PXSPEYYAEFFUMN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1OC2=C(O1)C=C(C=C2)C3=C4C(=CC5=C3C(=O)NNC5=O)C=CC6=C4OCO6
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
