3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 1 0 0 0 0 0999 V2000
1.4955 -1.9589 -2.2463 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4344 0.3077 2.7997 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6016 3.4364 0.9050 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9739 -1.3647 -0.0049 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6258 0.3064 1.7019 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0465 1.6713 -0.5411 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4082 2.0799 -0.8920 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5354 0.4767 -2.0933 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4476 1.6379 -1.6162 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5983 -0.5657 1.0473 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7775 0.0181 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2573 -1.9852 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8391 -0.4895 -0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7002 -1.3894 -1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 1.6907 2.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6363 -0.2190 2.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0300 -1.4805 1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7977 0.8364 0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6678 2.6210 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8485 -0.1694 -1.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7319 -3.0724 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2478 -2.0886 1.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8300 1.1805 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8517 0.6864 -1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9462 -3.6739 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6983 -3.1884 0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7990 2.6431 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2756 1.3845 -1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8671 0.6686 -2.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9679 -1.2676 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3186 2.0057 2.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9738 1.7781 2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8471 1.1822 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2854 2.3752 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9373 3.6464 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8722 -0.5695 -2.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1632 -3.4951 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8676 -1.7110 2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6361 1.8241 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6667 0.9621 -2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3030 -4.5272 -0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6434 -3.6586 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2797 1.0760 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5486 2.8405 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4321 0.0832 -3.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 16 2 0 0 0 0
3 27 2 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
6 43 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 44 1 0 0 0 0
8 28 2 0 0 0 0
8 29 1 0 0 0 0
9 29 2 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 18 2 0 0 0 0
12 17 1 0 0 0 0
12 21 2 0 0 0 0
13 14 1 0 0 0 0
13 20 2 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
17 22 2 0 0 0 0
18 23 1 0 0 0 0
18 33 1 0 0 0 0
19 27 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 24 1 0 0 0 0
20 36 1 0 0 0 0
21 25 1 0 0 0 0
21 37 1 0 0 0 0
22 26 1 0 0 0 0
22 38 1 0 0 0 0
23 24 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 26 2 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
29 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide
4.2 InChl
InChI=1S/C20H16N6O3/c27-16(23-20-21-11-22-24-20)9-10-25-17-12-5-1-2-6-13(12)19(29)26(17)15-8-4-3-7-14(15)18(25)28/h1-8,11,17H,9-10H2,(H2,21,22,23,24,27)
4.3 InChlKey
WBRYIOQHSNJELY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C3N(C(=O)C4=CC=CC=C4N3C2=O)CCC(=O)NC5=NC=NN5
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
