3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 60 0 0 0 0 0 0 0999 V2000
2.8256 3.7484 0.5670 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3702 -3.0371 -0.2351 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9862 -2.3542 -0.4616 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9234 -2.2900 0.3446 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2365 -0.7235 2.6989 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2180 -0.1291 -0.3500 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1714 -0.5414 1.7044 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5863 1.2039 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8474 1.5744 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2327 2.4118 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9246 0.6051 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6169 -0.7399 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5484 3.5221 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8864 3.0467 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2091 -1.1509 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1457 -0.5719 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6220 -1.7164 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2479 0.9538 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5179 2.6377 -0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9987 -0.3448 0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1057 4.8323 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6187 -1.2304 -1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3266 -0.7799 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8217 -1.4452 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9345 -1.3538 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2464 -0.0214 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9463 -1.6642 -1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0044 3.9515 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2015 5.0405 -0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2343 -1.8810 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0059 -1.6321 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4921 -0.9288 1.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7890 -2.5943 -1.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4804 -3.4847 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1638 -2.9129 1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5340 1.9825 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1645 1.8316 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6344 0.1617 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7493 5.6671 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9668 -1.4088 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2678 0.2699 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2747 -2.1724 -2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0157 4.1287 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5962 6.0500 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7839 -0.0574 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0472 -1.9374 0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2452 -3.5271 -1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7245 -1.9631 -2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8444 -2.8575 -1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0344 -4.4808 -1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5344 -3.5548 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9545 -2.8174 -2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4763 -2.1704 2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2688 -3.4380 1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9694 -3.6414 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 17 1 0 0 0 0
2 34 1 0 0 0 0
3 15 2 0 0 0 0
4 25 1 0 0 0 0
4 35 1 0 0 0 0
5 32 2 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 23 1 0 0 0 0
7 32 1 0 0 0 0
7 45 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
10 19 2 0 0 0 0
11 12 2 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 21 2 0 0 0 0
16 20 2 0 0 0 0
16 22 1 0 0 0 0
17 25 2 0 0 0 0
18 26 2 0 0 0 0
18 36 1 0 0 0 0
19 28 1 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
21 29 1 0 0 0 0
21 39 1 0 0 0 0
22 27 2 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
24 27 1 0 0 0 0
24 30 1 0 0 0 0
25 26 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
28 29 2 0 0 0 0
28 43 1 0 0 0 0
29 44 1 0 0 0 0
30 31 2 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
31 46 1 0 0 0 0
33 47 1 0 0 0 0
33 48 1 0 0 0 0
33 49 1 0 0 0 0
34 50 1 0 0 0 0
34 51 1 0 0 0 0
34 52 1 0 0 0 0
35 53 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4-dimethoxy-6-(4-methyl-2-oxo-1H-quinolin-7-yl)indeno[1,2-c]isoquinoline-5,11-dione
4.2 InChl
InChI=1S/C28H20N2O5/c1-14-12-22(31)29-20-13-15(8-9-16(14)20)30-25-17-6-4-5-7-18(17)26(32)23(25)19-10-11-21(34-2)27(35-3)24(19)28(30)33/h4-13H,1-3H3,(H,29,31)
4.3 InChlKey
HGXPSEQTHDEJFH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)NC2=C1C=CC(=C2)N3C4=C(C5=C(C3=O)C(=C(C=C5)OC)OC)C(=O)C6=CC=CC=C64
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
