3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
4.1699 2.7966 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8650 -0.7818 -0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3251 -1.6988 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4701 -0.2106 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6033 -1.1993 -0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8239 -2.5942 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0271 0.5370 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7060 -1.0776 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7989 -0.0055 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1485 -2.3531 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0549 -1.4936 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2994 -0.7360 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0935 -0.8512 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3815 1.0847 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3194 1.2863 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0766 1.4317 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6978 1.5197 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5860 0.4500 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7074 -0.3732 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0047 -3.5789 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5564 2.0166 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6186 2.8669 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5868 2.9644 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8084 -1.6694 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6395 2.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6023 -2.6750 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6651 0.5567 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7581 -2.2031 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6338 -3.6125 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3891 -4.4854 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6344 -3.6126 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0689 2.0196 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2807 3.0457 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2709 1.7003 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6861 2.9593 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3384 3.5318 -0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4312 3.2260 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7846 4.0413 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0409 2.5560 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0401 2.5563 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 19 2 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 26 1 0 0 0 0
4 9 2 0 0 0 0
4 11 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
5 28 1 0 0 0 0
6 10 1 0 0 0 0
6 11 2 0 0 0 0
7 12 2 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 15 1 0 0 0 0
10 20 1 0 0 0 0
13 18 2 0 0 0 0
13 24 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
18 27 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(7-methoxy-4-methylquinazolin-2-yl)amino]-4,5-dimethyl-1H-pyrimidin-6-one
4.2 InChl
InChI=1S/C16H17N5O2/c1-8-9(2)17-16(20-14(8)22)21-15-18-10(3)12-6-5-11(23-4)7-13(12)19-15/h5-7H,1-4H3,(H2,17,18,19,20,21,22)
4.3 InChlKey
QQJIYKXTEMDJFM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N=C(NC1=O)NC2=NC(=C3C=CC(=CC3=N2)OC)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
