3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 0 0 0 0 0 0999 V2000
-5.0938 1.0747 0.9697 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6566 -0.2558 0.1968 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5612 -2.3108 -0.0777 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3129 -0.2658 0.1570 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0458 -0.2838 0.0995 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9865 -4.6188 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1412 -3.1086 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7755 -5.1315 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5050 -4.4851 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8471 -2.3674 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3954 -2.9905 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8187 -0.9909 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4498 -0.9793 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8295 -0.9835 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9355 1.0801 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5969 -0.0788 1.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1404 1.7003 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1129 1.1318 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0633 1.8268 -0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4566 3.0021 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5422 1.5979 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3722 3.1328 -1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5677 3.7202 -0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2700 1.6726 1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1403 1.9555 -0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5961 2.1052 1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4663 2.3879 -0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1942 2.4629 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8962 -5.1261 -0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8661 -4.8560 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5392 -2.9080 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8789 -2.7633 0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7025 -6.2210 -0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8981 -4.9046 -1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3367 -4.7297 -1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7451 -4.9025 0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5552 -1.8895 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4589 -1.2801 -0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8293 -0.7316 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4603 -0.6161 2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9782 0.2401 2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6469 1.4345 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5553 1.6427 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1374 1.4071 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3941 3.4605 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6809 3.6843 -2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8095 4.7315 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8158 1.3950 2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5844 1.8997 -1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1630 2.1630 2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9323 2.6659 -1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2266 2.7994 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 11 1 0 0 0 0
3 13 2 0 0 0 0
4 12 2 0 0 0 0
4 13 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
5 39 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 10 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
20 45 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 23 2 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 28 2 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-benzyl-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-5,6,7,8-tetrahydroquinazolin-4-amine
4.2 InChl
InChI=1S/C23H24N4O/c1-2-8-17(9-3-1)16-24-22-18-10-4-5-11-19(18)25-23(26-22)27-14-15-28-21-13-7-6-12-20(21)27/h1-3,6-9,12-13H,4-5,10-11,14-16H2,(H,24,25,26)
4.3 InChlKey
RMZPVQQGYVSLAP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC2=C(C1)C(=NC(=N2)N3CCOC4=CC=CC=C43)NCC5=CC=CC=C5
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
