3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 0 0 0 0 0 0999 V2000
5.9733 1.3163 1.7259 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7023 3.0405 2.0662 F 0 0 0 0 0 0 0 0 0 0 0 0
5.9879 2.9699 0.3138 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8185 0.2568 -1.3512 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2855 0.6831 -0.9781 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2914 -0.8014 -0.3581 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8126 -3.2475 -0.1120 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3831 1.5419 0.1962 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9261 1.5955 0.2140 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1854 -1.0751 0.5502 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1332 -2.4272 0.9804 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1052 -2.8501 2.0828 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8243 -2.0535 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7575 -0.7832 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3467 -3.2658 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2796 -1.9949 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7942 0.3539 -1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3685 0.6802 -0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3087 -4.4022 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0726 1.5610 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3362 0.0866 -1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7443 1.8485 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0078 0.3740 -1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7119 1.2549 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1612 2.2079 1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7959 1.0475 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2885 1.3630 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2856 2.0016 0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6346 0.4959 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6287 1.7732 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9777 0.2675 -1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9747 0.9061 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9211 -0.3601 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2497 -0.6147 -0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8092 -1.6707 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8445 -2.0794 1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7327 -2.1189 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1405 -2.1277 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1986 -0.7710 -1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0943 0.1240 0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0138 -4.1758 -0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9035 -3.2777 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9597 -1.9242 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3759 -1.9646 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8766 0.1920 -2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4275 1.2297 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4043 -4.4085 0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9955 -5.3349 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9502 -4.4122 1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5484 -0.5892 -2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5054 2.5342 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2675 -0.1222 -1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2464 2.1926 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7547 2.2398 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0296 2.6799 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9236 -0.0353 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4000 2.2750 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2412 -0.4083 -2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8210 -0.0280 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8479 -1.9462 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1340 -2.6269 2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5564 -3.6147 2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 26 2 0 0 0 0
5 32 1 0 0 0 0
5 33 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
8 24 1 0 0 0 0
8 26 1 0 0 0 0
8 53 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 54 1 0 0 0 0
10 33 2 0 0 0 0
10 36 1 0 0 0 0
11 35 1 0 0 0 0
11 36 2 0 0 0 0
12 36 1 0 0 0 0
12 61 1 0 0 0 0
12 62 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 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 20 2 0 0 0 0
18 21 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 25 1 0 0 0 0
21 23 2 0 0 0 0
21 50 1 0 0 0 0
22 24 2 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 55 1 0 0 0 0
29 31 2 0 0 0 0
29 56 1 0 0 0 0
30 32 2 0 0 0 0
30 57 1 0 0 0 0
31 32 1 0 0 0 0
31 58 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
4.2 InChl
InChI=1S/C24H26F3N7O2/c1-33-10-12-34(13-11-33)15-16-2-3-18(14-20(16)24(25,26)27)31-23(35)30-17-4-6-19(7-5-17)36-21-8-9-29-22(28)32-21/h2-9,14H,10-13,15H2,1H3,(H2,28,29,32)(H2,30,31,35)
4.3 InChlKey
PWDLXPJQFNVTNL-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC4=NC(=NC=C4)N)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
