3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 0 0 0 0 0 0999 V2000
3.8409 2.5323 -0.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5941 0.6317 -1.0146 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6328 2.5523 -0.0229 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1595 2.5391 1.0969 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1510 1.6412 0.9712 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7556 -2.9144 -0.4693 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1691 0.6758 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3195 -0.0873 -1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3586 1.9728 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1724 0.8127 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1038 0.0804 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9461 2.1028 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7301 -0.0939 -1.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6945 2.7202 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7609 1.9331 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5464 0.5920 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4328 -0.9164 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2979 -0.6007 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4801 -0.3629 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0381 -2.2341 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9431 -1.8132 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3808 -0.5437 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1330 -1.1273 1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6907 -2.9986 0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7382 -2.4451 1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6972 -2.9307 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0706 -1.7181 -1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4541 -1.0056 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0888 -0.3523 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2540 -0.9295 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4387 0.6204 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3887 -0.7225 -2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5516 3.7299 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7354 3.4993 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3782 3.4381 1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8023 0.6604 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2280 -2.6806 -0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1084 -1.9006 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6884 0.3815 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9492 -0.6969 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3844 -4.0251 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2467 -3.0405 2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4623 -3.9000 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9222 -1.7274 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
3 34 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 35 1 0 0 0 0
5 16 2 0 0 0 0
6 26 2 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 14 2 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 36 1 0 0 0 0
20 24 2 0 0 0 0
20 37 1 0 0 0 0
21 26 1 0 0 0 0
21 38 1 0 0 0 0
22 27 2 0 0 0 0
22 39 1 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-benzyl-3-pyridin-4-yl-5,8-dihydro-1H-pyrazolo[4,3-g]quinazolin-7-one
4.2 InChl
InChI=1S/C21H17N5O/c27-21-23-18-11-19-17(20(25-24-19)15-6-8-22-9-7-15)10-16(18)13-26(21)12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,23,27)(H,24,25)
4.3 InChlKey
ODIUJYZERXVGEI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2=CC3=C(C=C2NC(=O)N1CC4=CC=CC=C4)NN=C3C5=CC=NC=C5
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
