3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 0 0 0 0 0 0999 V2000
3.2596 -2.0429 -0.6691 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0058 2.0944 -3.1715 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4680 1.6264 -1.9575 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5871 -0.4378 1.4263 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8393 3.4086 1.0180 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4828 -0.2066 -0.8640 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3649 -2.8407 -1.3231 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5543 2.1630 1.9697 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0073 -3.6036 0.2668 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4679 -2.3278 2.2134 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7376 -0.8224 0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2590 -0.1733 2.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8500 -1.6128 2.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3801 -0.4453 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4242 -1.4333 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0828 0.8910 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1710 -1.0851 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8296 1.2391 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8738 0.2511 -0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5392 0.6264 -1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1296 -0.0861 -1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8128 -0.9867 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1583 -0.8465 -1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2735 0.9548 -2.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1571 -1.7646 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5613 0.1945 -1.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3718 -2.1015 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6189 1.0951 -2.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8262 -1.5416 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3761 0.7148 1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9710 1.8312 2.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7492 -2.5041 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2898 -3.7072 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6529 1.4489 2.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0345 3.1186 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0219 3.8285 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7851 5.0832 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4876 -1.0470 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6310 0.5314 2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3177 0.0517 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6329 -2.3592 2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9497 -1.8669 2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6442 -2.4783 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8198 1.6698 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6161 2.2863 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7158 -0.9763 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3869 1.6918 -2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6043 0.3165 -2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0599 -1.6925 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1657 -2.7856 0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3776 -2.7208 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2524 1.0290 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4355 0.4799 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5880 2.7177 1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1470 1.5238 3.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4767 -4.5808 -1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9576 1.6354 3.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6193 1.7850 2.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6857 0.3774 2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0343 -1.7935 2.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1348 -3.0475 2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9248 3.3274 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4996 5.5961 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8941 5.6272 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 28 1 0 0 0 0
3 20 2 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 35 2 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 46 1 0 0 0 0
7 25 1 0 0 0 0
7 33 2 0 0 0 0
8 31 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 32 2 0 0 0 0
9 33 1 0 0 0 0
10 32 1 0 0 0 0
10 60 1 0 0 0 0
10 61 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
16 18 2 0 0 0 0
16 44 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
22 23 2 0 0 0 0
22 27 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 28 1 0 0 0 0
24 47 1 0 0 0 0
25 29 2 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 62 1 0 0 0 0
37 63 1 0 0 0 0
37 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
4.2 InChl
InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32)
4.3 InChlKey
CUABMPOJOBCXJI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1NC(=O)C2=C(C=C(C=C2)C3CC3)F)F)C4=C(C(=NC=N4)N)OCCN(C)C(=O)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
