3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-0.8388 0.5899 2.1020 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8708 -1.8218 -0.6411 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.3243 0.9478 -0.1688 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2479 2.6495 0.3851 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9643 0.4308 -1.8130 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7026 -1.0980 -0.1011 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3123 -1.8772 1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2762 -3.0539 1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7296 -3.2133 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9986 0.3607 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0001 -1.7049 -2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0225 1.3407 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2982 0.7517 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5738 2.0904 0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7923 0.8797 -1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1536 0.5864 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5231 2.9916 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5013 0.1021 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8399 0.0221 -0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0584 1.4016 -2.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4102 -0.2924 1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1058 -0.4595 -1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6679 -0.7697 1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0157 -0.8544 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8779 -1.1932 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2849 -2.2490 1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3711 -1.2880 2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1285 -2.8068 1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8023 -3.9580 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6739 -3.7623 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9661 -3.7453 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8858 -2.2485 -2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1360 -0.6596 -2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1267 -2.1013 -2.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1167 0.0409 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5783 2.4176 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6852 4.0470 0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9594 0.7903 -2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3518 2.4361 -2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4924 1.3655 -3.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1573 -0.2382 2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3926 -0.5264 -2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3758 -1.0769 1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9953 -1.2260 -0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 12 1 0 0 0 0
4 17 2 0 0 0 0
5 15 2 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
13 14 2 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
19 22 2 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 24 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-yl]quinazolin-4-one
4.2 InChl
InChI=1S/C19H20N4O/c1-13-21-16-9-4-3-7-14(16)19(24)23(13)18-15(8-5-11-20-18)17-10-6-12-22(17)2/h3-5,7-9,11,17H,6,10,12H2,1-2H3/t17-/m0/s1
4.3 InChlKey
OROOVPKHQMEVKD-KRWDZBQOSA-N
4.4 Canonical SMILES
CC1=NC2=CC=CC=C2C(=O)N1C3=C(C=CC=N3)[C@@H]4CCCN4C
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
