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
0.9878 2.3003 -3.1722 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2939 -0.6953 -2.1437 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1273 0.0607 -0.1436 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3939 -1.6646 -0.3557 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8754 0.5258 -0.6631 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0568 1.8471 0.9694 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8182 0.8790 -3.0035 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1274 -1.4318 2.2564 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9505 -1.3412 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3480 0.3557 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2200 -1.8726 -1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5728 -0.2314 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9803 0.8361 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5912 -2.2250 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2063 1.2952 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3693 0.9149 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3417 0.0357 -0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2335 2.3513 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5016 -0.7816 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9583 2.5961 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0162 -2.1037 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6625 1.4702 -2.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2954 0.0015 -2.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4225 -2.4868 1.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1809 -0.3978 1.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3760 3.1409 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9697 3.6451 2.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2676 -3.0123 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1166 -3.7383 2.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3366 4.1828 1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1623 4.4349 2.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9544 -4.2678 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3734 -4.6231 1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7051 -1.9429 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1294 -1.4614 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5064 1.4375 0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2594 -0.0533 1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0824 -2.9433 -1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3568 -1.3793 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7535 0.3143 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4471 -0.0739 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4605 -2.1018 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4713 -3.3019 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8162 -1.7535 -1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6982 0.5175 1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2655 1.0661 -3.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3064 2.9680 0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5447 -1.4226 3.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8763 3.8631 2.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9318 -2.7505 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4423 -4.0158 3.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2167 4.7952 1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1231 5.2462 3.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3766 -4.9723 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1187 -5.6033 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 23 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 13 1 0 0 0 0
5 15 2 0 0 0 0
6 13 2 0 0 0 0
6 20 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 46 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 48 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
18 20 1 0 0 0 0
18 26 2 0 0 0 0
19 21 1 0 0 0 0
19 25 2 0 0 0 0
20 27 2 0 0 0 0
21 24 1 0 0 0 0
21 28 2 0 0 0 0
24 29 2 0 0 0 0
25 45 1 0 0 0 0
26 30 1 0 0 0 0
26 47 1 0 0 0 0
27 31 1 0 0 0 0
27 49 1 0 0 0 0
28 32 1 0 0 0 0
28 50 1 0 0 0 0
29 33 1 0 0 0 0
29 51 1 0 0 0 0
30 31 2 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
32 33 2 0 0 0 0
32 54 1 0 0 0 0
33 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione
4.2 InChl
InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)
4.3 InChlKey
OAVGBZOFDPFGPJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=NC3=CC=CC=C3C(=N2)C4=C(C(=O)NC4=O)C5=CNC6=CC=CC=C65
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
