3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-1.3999 1.7507 1.7420 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8758 0.5145 -2.6344 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5699 1.5810 -0.2578 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7815 1.8496 -1.1013 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5321 1.2230 1.1636 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4626 0.5146 0.1345 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6098 3.3463 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8207 3.2236 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8321 -0.8424 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3427 2.0563 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6061 2.1128 0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8117 0.6565 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7134 -0.2594 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2304 0.0353 0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0981 -1.8915 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9849 -1.0439 -1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4772 0.7175 -1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4036 -1.4479 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4524 -0.8866 1.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5167 -3.1421 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4035 -2.2943 -1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6695 -3.3434 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6155 -2.3548 0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1412 -2.0754 1.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6334 0.6318 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1205 4.1538 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6237 3.5894 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8153 3.0594 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3566 4.1621 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6334 1.9226 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5136 -0.1161 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2577 1.6349 -0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7074 0.5678 -1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5917 2.5540 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7577 -1.7481 1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7696 -0.2500 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7797 -1.6819 -1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0886 -0.6843 2.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7239 -3.9591 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7451 -2.4518 -2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2167 -4.3170 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1506 -3.2808 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3075 -2.7840 2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 17 2 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
3 30 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
4 34 1 0 0 0 0
5 10 2 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 18 2 0 0 0 0
14 19 2 0 0 0 0
15 20 1 0 0 0 0
15 35 1 0 0 0 0
16 21 2 0 0 0 0
16 36 1 0 0 0 0
18 23 1 0 0 0 0
18 37 1 0 0 0 0
19 24 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-oxo-3H-quinazolin-2-yl)-N-[(1S)-1-phenylethyl]propanamide
4.2 InChl
InChI=1S/C19H19N3O2/c1-13(14-7-3-2-4-8-14)20-18(23)12-11-17-21-16-10-6-5-9-15(16)19(24)22-17/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,22,24)/t13-/m0/s1
4.3 InChlKey
QIHBWVVVRYYYRO-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1)NC(=O)CCC2=NC3=CC=CC=C3C(=O)N2
4.5 lsomeric SMILES
C[C@@H](C1=CC=CC=C1)NC(=O)CCC2=NC3=CC=CC=C3C(=O)N2
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
