3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 0 0 0 0 0 0999 V2000
2.8040 1.7560 1.0770 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1256 0.6626 -0.1626 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5304 -1.1864 -0.7576 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5805 -1.4940 -1.0585 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4210 -2.6447 0.6651 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4233 0.2985 -1.0846 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3510 -0.4313 0.2222 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2943 -2.3720 1.6213 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7899 -0.4779 -0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5429 -0.5584 -1.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3276 -0.3332 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4108 0.8079 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1786 1.7135 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8638 -1.4465 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6267 -0.3073 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8101 -0.7683 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0820 2.8001 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7186 -2.5409 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3402 -2.3142 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3474 -1.6870 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6373 1.6223 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4681 -1.4038 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0145 -2.5207 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1940 0.8469 1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8435 3.8097 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9497 2.9165 -1.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5627 2.6319 1.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6694 -1.4896 0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6658 3.7256 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6952 0.3849 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4530 -1.1897 -2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9098 0.4203 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3793 -3.4177 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4136 -2.8705 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5651 0.7741 1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4811 -1.4105 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6691 -3.3755 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6523 1.0032 2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2398 0.6713 1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1971 1.7578 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9376 4.6688 -1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0044 2.9726 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8031 2.0637 -2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7230 3.8204 -2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2040 2.5656 2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3871 4.5112 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2705 1.2223 -1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2554 -2.2067 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7875 -3.1619 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
4 9 2 0 0 0 0
4 14 1 0 0 0 0
5 19 2 0 0 0 0
5 20 1 0 0 0 0
6 16 2 0 0 0 0
6 30 1 0 0 0 0
7 28 1 0 0 0 0
7 30 2 0 0 0 0
8 28 1 0 0 0 0
8 48 1 0 0 0 0
8 49 1 0 0 0 0
9 10 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
13 17 1 0 0 0 0
13 21 2 0 0 0 0
14 18 2 0 0 0 0
15 22 1 0 0 0 0
15 24 1 0 0 0 0
16 20 1 0 0 0 0
17 25 2 0 0 0 0
17 26 1 0 0 0 0
18 23 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 28 2 0 0 0 0
21 27 1 0 0 0 0
21 35 1 0 0 0 0
22 23 2 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 29 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
4.2 InChl
InChI=1S/C22H19N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)
4.3 InChlKey
GNWHRHGTIBRNSM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=CC=C1)N=C(N(C2=O)C3=CC=CC=C3C)CN4C=NC5=C(N=CN=C54)N
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
