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
4.3682 -0.1142 -0.6569 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8245 -1.6764 0.6723 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2572 0.4726 1.5493 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6938 0.3624 -0.0211 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4810 0.9488 0.1278 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0774 -1.5138 0.4449 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4012 0.9971 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2919 1.0249 1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4799 0.2885 -1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6899 1.6286 1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8757 0.9046 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8536 1.1961 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8013 -0.9786 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1793 0.5143 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7460 0.4376 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2522 -0.8167 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6719 -0.6616 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3604 1.2020 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4861 -1.4648 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5903 0.4570 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5579 -1.7704 0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1732 -1.2246 -1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5954 0.5598 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6579 -0.7731 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5452 2.0351 -0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3082 1.6070 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3936 0.0250 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5981 -0.7774 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0125 0.3494 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1887 1.5773 2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6309 2.6865 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8229 1.9369 -1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4962 0.3423 -1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8400 2.0616 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7059 1.5423 -1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1693 -2.4835 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3236 2.2417 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5461 -2.5037 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6405 0.1520 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4471 0.7402 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4576 1.3642 -0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4546 -2.4015 0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6931 -2.4132 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4657 -1.4186 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1719 -1.6633 -1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4902 -1.9942 -2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2091 -0.4405 -2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5079 1.0987 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6191 -1.2729 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 13 2 0 0 0 0
3 15 2 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 22 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 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 2 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
4.2 InChl
InChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)20-10-8-14(9-11-20)21-12-13-6-4-5-7-15(13)19-16(21)22/h4-7,14H,8-12H2,1-3H3,(H,19,22)
4.3 InChlKey
ZWLBWQLDKIVVNR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(CC1)N2CC3=CC=CC=C3NC2=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
