3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
-3.2861 -3.1541 0.1060 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2484 -0.8548 -0.0411 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2502 -2.1789 0.1160 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0848 3.8189 -0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7046 -0.7675 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4758 0.3415 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0834 0.2459 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5138 -1.1144 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9476 -1.3178 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6263 -2.1133 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1873 -1.9057 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2886 1.3994 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0599 1.6158 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2182 -1.4663 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3356 -1.3531 1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7102 -1.7010 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8839 2.6571 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2671 2.7652 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6206 -1.3611 1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6559 -1.4664 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0020 -1.5526 1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0372 -1.6579 -1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9541 -0.7679 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6064 -3.2627 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3419 3.7790 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9007 5.1326 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3628 6.2403 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0755 0.2502 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5229 -1.9089 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7892 1.3016 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1225 1.8054 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0739 -2.5499 -1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7218 -1.0745 -2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2941 -1.2922 -1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9039 -0.9027 2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4118 -1.1448 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2290 -2.4378 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7444 3.7404 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0785 -1.2463 2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1413 -1.4340 -2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5105 -1.5834 2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5688 -1.7710 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6831 0.2041 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7437 -0.7327 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0344 -0.9002 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6832 -3.4205 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0856 -4.0857 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3819 -3.3267 -1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5654 4.7111 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6525 3.2982 1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7669 3.2077 -0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7724 7.2229 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 8 2 0 0 0 0
3 10 1 0 0 0 0
4 17 1 0 0 0 0
4 25 1 0 0 0 0
4 49 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 28 1 0 0 0 0
6 7 2 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
9 19 2 0 0 0 0
9 20 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 29 1 0 0 0 0
12 17 2 0 0 0 0
12 30 1 0 0 0 0
13 18 2 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 27 3 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-propan-2-yl-4-(4-propan-2-ylphenyl)-6-(prop-2-ynylamino)quinazolin-2-one
4.2 InChl
InChI=1S/C23H25N3O/c1-6-13-24-19-11-12-21-20(14-19)22(25-23(27)26(21)16(4)5)18-9-7-17(8-10-18)15(2)3/h1,7-12,14-16,24H,13H2,2-5H3
4.3 InChlKey
QWJVHLKUOSQDLL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC=C(C=C1)C2=NC(=O)N(C3=C2C=C(C=C3)NCC#C)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
