3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 51 0 0 0 0 0 0 0999 V2000
0.0698 0.4533 -0.5366 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2458 0.3823 -0.3507 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1508 -1.4445 0.1398 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1299 1.3660 -0.9822 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2987 1.9264 1.3554 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4937 2.4180 0.2858 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9197 2.6498 -0.1734 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3419 -1.4658 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7238 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3444 -2.7797 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0285 -0.7178 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4379 -0.7773 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0692 -2.8008 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0908 -3.4589 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2530 -0.1030 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1213 -0.6404 -1.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4459 0.6025 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5607 -3.6554 0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9896 0.6938 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5318 0.5750 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5823 -1.4885 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3082 0.0631 -1.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9148 0.5045 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7703 1.2158 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8208 -0.8476 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1549 1.2453 1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1955 1.1677 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7227 1.9454 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3103 1.2305 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8497 2.4644 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9850 -3.3340 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1020 -4.5151 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8476 -0.1619 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6230 -1.1173 -2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5211 -4.4820 -0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6086 -4.0788 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5019 -3.1261 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6829 1.1552 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5499 -2.5321 -0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7009 0.1134 -2.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8225 2.2669 0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6883 -1.4334 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8124 1.2299 2.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2727 0.8145 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4145 3.3732 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4025 3.1023 0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2794 2.6930 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 27 1 0 0 0 0
2 29 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 19 2 0 0 0 0
4 28 1 0 0 0 0
5 26 1 0 0 0 0
5 28 2 0 0 0 0
6 27 2 0 0 0 0
6 30 1 0 0 0 0
7 28 1 0 0 0 0
7 46 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
12 20 2 0 0 0 0
12 21 1 0 0 0 0
13 14 2 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 22 2 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 26 2 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 22 1 0 0 0 0
20 24 1 0 0 0 0
20 38 1 0 0 0 0
21 25 2 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
29 30 2 0 0 0 0
29 44 1 0 0 0 0
30 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2-aminoquinazolin-6-yl)-4-methyl-1-[4-(1,3-oxazol-2-yl)phenyl]pyridin-2-one
4.2 InChl
InChI=1S/C23H17N5O2/c1-14-8-10-28(18-5-2-15(3-6-18)21-25-9-11-30-21)22(29)20(14)16-4-7-19-17(12-16)13-26-23(24)27-19/h2-13H,1H3,(H2,24,26,27)
4.3 InChlKey
IGFSMGCBFTXTJK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N(C=C1)C2=CC=C(C=C2)C3=NC=CO3)C4=CC5=CN=C(N=C5C=C4)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
