3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
5.9134 -0.8481 -0.1812 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5889 -4.2111 -0.2160 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7345 -1.3279 0.2315 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6072 3.7666 1.6326 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5395 1.2772 -2.3173 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4286 2.4158 -0.6414 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 -1.4326 0.2128 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9095 -1.5528 0.1303 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2861 -1.6752 0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9882 2.8370 0.5566 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6126 0.5909 0.2896 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2651 2.3448 0.2748 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7065 -3.5304 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7023 -1.9979 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7917 -3.8985 1.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9426 -4.0816 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3966 -3.5590 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2816 -2.1945 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7643 -4.3035 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0191 -2.3065 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0005 -3.6719 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5980 -0.3496 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6390 2.7321 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2053 2.0496 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3331 3.3055 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6911 3.2001 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1528 1.9444 -1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1009 2.5197 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0054 1.8769 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9404 0.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2115 1.4008 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1462 3.6330 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1061 2.9548 2.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6599 2.0409 -3.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9173 -3.5332 2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8141 -4.9860 1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6823 -3.4687 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8758 -3.6903 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9727 -5.1761 -0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9143 -3.8182 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3495 -0.4241 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7117 -5.3731 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9106 -4.2463 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0636 -2.3169 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9268 1.6073 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0220 3.8385 1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3084 3.7336 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2283 1.7714 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4978 4.4481 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9054 3.4592 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6590 3.9142 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2947 2.6683 3.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5983 2.0609 2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8407 3.5385 3.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4082 2.8309 -3.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6942 2.4764 -3.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9827 1.3712 -4.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 14 2 0 0 0 0
4 26 1 0 0 0 0
4 33 1 0 0 0 0
5 27 1 0 0 0 0
5 34 1 0 0 0 0
6 28 1 0 0 0 0
6 32 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
7 41 1 0 0 0 0
8 18 1 0 0 0 0
8 20 2 0 0 0 0
9 20 1 0 0 0 0
9 22 1 0 0 0 0
9 44 1 0 0 0 0
10 23 1 0 0 0 0
10 29 1 0 0 0 0
10 47 1 0 0 0 0
11 22 2 0 0 0 0
11 29 1 0 0 0 0
12 29 2 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
21 43 1 0 0 0 0
22 30 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 45 1 0 0 0 0
25 26 2 0 0 0 0
25 46 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
30 31 2 0 0 0 0
31 48 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
4.2 InChl
InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)
4.3 InChlKey
NHHQJBCNYHBUSI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(=O)NC2=C(O1)C=CC(=N2)NC3=NC(=NC=C3F)NC4=CC(=C(C(=C4)OC)OC)OC)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
