3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 0 0 0 0 0 0999 V2000
-7.0627 3.4281 0.2697 F 0 0 0 0 0 0 0 0 0 0 0 0
7.1947 0.0255 0.0423 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2063 1.3768 -1.3450 F 0 0 0 0 0 0 0 0 0 0 0 0
5.9576 1.6488 0.7922 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2368 -4.4824 0.9812 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6153 -0.0405 1.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6795 0.1686 -0.4813 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8381 -1.9834 -0.9926 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6578 -2.7983 -0.2357 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4771 -0.6074 -0.4232 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9687 -2.4557 -0.0156 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3308 1.5899 -0.6051 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1204 2.2427 1.1971 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4589 -0.9637 -1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9714 -0.8266 -1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3825 0.4395 -1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5654 1.3181 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1928 2.3903 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4567 -2.1918 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0147 -3.2434 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5322 -1.3457 -1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6481 -3.4489 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1656 -1.5509 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2763 -2.6026 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7555 -1.9100 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0681 -4.2094 2.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5482 0.2129 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8424 -0.2203 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9940 -1.5787 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2426 2.4378 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0194 0.6872 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0994 1.9206 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3097 3.7940 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0232 2.7596 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2335 4.6329 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0904 4.1157 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3671 0.9194 1.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7158 0.7712 2.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1356 -0.4198 2.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1703 -1.0319 -2.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5066 -0.4464 -2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4940 -1.7223 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5535 0.6364 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3853 1.2369 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5971 1.0052 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5817 1.7543 -1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4468 -2.6497 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2640 2.0245 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1849 2.7821 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7309 -3.9062 0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8418 -0.5277 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5150 -0.8972 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9129 -3.7368 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6758 -3.4213 2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0219 -3.9168 2.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2839 -5.1221 2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9666 -2.0292 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0977 2.0643 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0849 0.8857 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1944 4.2105 -1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2857 5.6887 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7405 4.7813 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8562 2.9243 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3579 1.6409 2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5278 -1.3150 2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1209 -0.5171 3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 31 1 0 0 0 0
3 31 1 0 0 0 0
4 31 1 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
6 37 2 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
8 47 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 53 1 0 0 0 0
10 25 1 0 0 0 0
10 27 2 0 0 0 0
11 25 2 0 0 0 0
11 29 1 0 0 0 0
12 27 1 0 0 0 0
12 30 1 0 0 0 0
12 58 1 0 0 0 0
13 34 1 0 0 0 0
13 37 1 0 0 0 0
13 63 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
21 23 2 0 0 0 0
21 51 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 31 1 0 0 0 0
29 57 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
32 34 1 0 0 0 0
32 59 1 0 0 0 0
33 35 2 0 0 0 0
33 60 1 0 0 0 0
34 36 2 0 0 0 0
35 36 1 0 0 0 0
35 61 1 0 0 0 0
36 62 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 64 1 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
4.2 InChl
InChI=1S/C26H27F4N7O2/c1-3-23(38)33-16-5-4-6-17(11-16)34-24-20(26(28,29)30)13-31-25(36-24)35-21-8-7-18(12-22(21)39-2)32-19-14-37(15-19)10-9-27/h3-8,11-13,19,32H,1,9-10,14-15H2,2H3,(H,33,38)(H2,31,34,35,36)
4.3 InChlKey
BFSRTTWIPACGMI-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)NC2CN(C2)CCF)NC3=NC=C(C(=N3)NC4=CC(=CC=C4)NC(=O)C=C)C(F)(F)F
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
