3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
-0.7814 4.1134 0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3494 -3.3489 0.0715 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8192 -1.0959 -0.0457 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5783 -1.9493 0.0996 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2589 -1.3306 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3291 0.2413 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9499 0.4538 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0946 -0.7483 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3757 -0.6253 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6408 -0.2659 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9352 -2.1878 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1549 -0.3911 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7451 -2.0574 1.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6062 -2.1086 -1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1797 1.3565 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4287 1.7536 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0420 -0.5355 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0991 -0.5982 -1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4315 -0.4183 1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4887 -0.4811 -1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2865 2.8500 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6596 2.6521 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1380 1.0220 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3484 -1.4893 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7171 5.1886 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8451 -0.4190 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9691 -0.2091 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4021 -3.0929 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4231 -1.5349 2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8408 -2.0915 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6941 -2.1744 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2086 -1.6052 -2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2267 -3.1339 -1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2580 1.3069 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6400 1.9344 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4880 -0.5555 2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5899 -0.6674 -2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9345 -0.3493 2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0320 -0.4619 -1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3834 3.4587 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9247 1.0245 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2210 1.1291 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6599 1.9047 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1433 -1.5869 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0217 -2.4134 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4335 -1.4077 -0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2634 5.1895 -0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3883 5.1914 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1424 6.1198 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 25 1 0 0 0 0
2 11 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
4 8 2 0 0 0 0
4 11 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 26 1 0 0 0 0
6 7 2 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
9 17 2 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 27 1 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 22 2 0 0 0 0
15 34 1 0 0 0 0
16 21 2 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-methoxy-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one
4.2 InChl
InChI=1S/C21H24N2O2/c1-13(2)15-6-8-16(9-7-15)20-18-12-17(25-5)10-11-19(18)23(14(3)4)21(24)22-20/h6-14H,1-5H3
4.3 InChlKey
FGKAKPPMUXXDDV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC=C(C=C1)C2=NC(=O)N(C3=C2C=C(C=C3)OC)C(C)C
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
