3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
0.7856 -0.7253 1.0061 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8259 -2.4398 -0.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6903 -1.6526 0.2824 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3379 0.6948 0.5225 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5557 -0.1279 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6757 0.9190 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9074 -0.5262 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0513 -1.5159 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5278 0.2118 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0290 0.2369 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8895 0.1301 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1485 2.2351 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1641 -3.0188 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7680 -0.7566 -0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6578 1.2537 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8014 0.2839 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1604 -0.7330 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0502 1.2773 0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3468 1.4460 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4772 2.4981 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2902 0.3095 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1491 1.2407 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2169 -0.2239 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5834 -0.6760 -0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4814 3.0663 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3158 -3.1078 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9130 -3.7679 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8188 -3.2138 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 -1.5541 -1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0827 2.0317 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7346 -1.5136 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5381 2.0737 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3809 1.6508 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8332 3.5233 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6639 1.3358 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6269 -0.2566 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7440 -0.1262 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 8 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 6 1 0 0 0 0
4 7 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 2 0 0 0 0
6 12 2 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 19 1 0 0 0 0
11 24 1 0 0 0 0
12 20 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
15 18 2 0 0 0 0
15 30 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 20 2 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methyl-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
4.2 InChl
InChI=1S/C17H16N2OS/c1-12-7-9-13(10-8-12)11-21-17-18-15-6-4-3-5-14(15)16(20)19(17)2/h3-10H,11H2,1-2H3
4.3 InChlKey
LCYNQMSGRBEIHC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)CSC2=NC3=CC=CC=C3C(=O)N2C
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
