3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
-1.9169 1.3484 -1.9981 F 0 0 0 0 0 0 0 0 0 0 0 0
6.9859 -0.3975 0.5222 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3498 1.3011 -0.6767 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0355 1.3136 1.4691 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2479 1.6857 2.0768 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7590 -0.3668 -2.1750 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2019 -3.4567 0.5660 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7615 0.7763 -0.1371 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0458 -2.0215 -0.3313 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5287 1.9713 0.0035 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2677 -0.0297 -0.1680 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3594 -2.1713 0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1103 1.3132 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0805 1.2302 1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9286 1.1133 0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9876 1.0456 2.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2072 -0.0384 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8465 -0.5514 -0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6568 -1.7711 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7459 0.1760 -1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2660 -1.5357 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3666 -2.2632 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4556 -0.3162 -1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2843 -1.3763 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4711 0.5558 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6468 -0.1450 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3725 2.7895 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5293 -1.5199 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9706 0.5044 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0637 -3.4193 1.9848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7550 4.2554 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6114 0.8518 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9936 2.3830 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8654 2.2950 0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1319 0.7143 1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8981 1.6119 0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1144 0.0502 1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1543 -0.0169 2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5283 1.4967 3.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5129 -2.3409 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3649 0.2626 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0994 -3.0236 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4336 2.3822 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9024 2.5885 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6338 2.5778 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3885 -2.1702 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9233 -4.4431 2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9672 -3.0084 2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1912 -2.8253 2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8698 4.8873 -0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4702 4.5145 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2171 4.4963 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 29 1 0 0 0 0
3 29 1 0 0 0 0
4 29 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 17 2 0 0 0 0
7 22 1 0 0 0 0
7 30 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
9 21 1 0 0 0 0
9 24 1 0 0 0 0
9 42 1 0 0 0 0
10 25 1 0 0 0 0
10 27 1 0 0 0 0
10 43 1 0 0 0 0
11 24 1 0 0 0 0
11 25 2 0 0 0 0
12 24 2 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 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
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 23 2 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 41 1 0 0 0 0
25 26 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 31 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone
4.2 InChl
InChI=1S/C19H21F4N5O3/c1-3-24-16-12(19(21,22)23)10-25-18(27-16)26-14-9-13(20)11(8-15(14)30-2)17(29)28-4-6-31-7-5-28/h8-10H,3-7H2,1-2H3,(H2,24,25,26,27)
4.3 InChlKey
XCFLWTZSJYBCPF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNC1=NC(=NC=C1C(F)(F)F)NC2=C(C=C(C(=C2)F)C(=O)N3CCOCC3)OC
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
