3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 1 0 0 0 0 0999 V2000
-3.8314 0.1018 -0.1631 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3765 2.7649 0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4221 -1.2265 -0.0334 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1523 1.0652 -0.0372 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4805 -0.3069 -0.4265 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7716 -0.7334 0.2800 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6680 -0.3844 -1.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8953 -0.7950 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2184 0.5690 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1293 1.5712 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6379 -0.6329 1.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9413 -1.7269 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5523 0.9929 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2729 -1.3088 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5777 0.0498 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0341 -1.7640 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5978 -2.2235 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9067 1.7440 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7413 -0.1307 -2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9543 -1.3945 -2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4344 0.3144 -2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4548 0.3933 2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5797 -0.9349 2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8476 -1.2788 2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7250 -2.7931 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8095 2.0484 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7233 0.9797 0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0714 -2.0445 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6137 0.3743 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 27 1 0 0 0 0
2 10 2 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(1R)-1-hydroxyethyl]-2-methyl-1,3-dihydroquinazolin-4-one
4.2 InChl
InChI=1S/C11H14N2O2/c1-7(14)11(2)12-9-6-4-3-5-8(9)10(15)13-11/h3-7,12,14H,1-2H3,(H,13,15)/t7-,11-/m1/s1
4.3 InChlKey
YEMXDMCTTAKDIF-RDDDGLTNSA-N
4.4 Canonical SMILES
C[C@H]([C@@]1(NC2=CC=CC=C2C(=O)N1)C)O
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
