3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 0 0 0 0 0 0999 V2000
-6.2280 -1.9338 1.8486 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9240 -3.6645 1.9362 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2526 -3.3929 0.2364 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4706 -0.3721 -1.2205 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9315 -0.7371 -1.0496 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3222 0.8297 -0.8510 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5639 3.2664 0.0865 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6738 -1.8642 0.1772 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6355 -1.8806 0.1347 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8416 0.7982 0.6859 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7973 1.8338 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7829 2.1136 1.2409 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9604 1.4210 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7110 1.1587 -1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1745 2.9385 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9257 2.6761 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1204 -0.6178 -0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7672 4.7137 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6828 -0.9608 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4971 5.3198 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3593 -1.9596 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6877 -0.2590 -1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0196 -2.2613 0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3481 -0.5610 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4188 -2.7217 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0140 -1.5621 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4825 -1.2762 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9867 -1.5885 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9916 -2.3030 0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2760 -0.5942 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3236 -2.0151 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6081 -0.3064 -1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6319 -1.0168 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5704 0.2240 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8814 0.5216 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4452 1.4886 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5036 1.7258 1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4906 2.8191 0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9075 1.2586 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5563 0.9765 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4118 0.6948 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9483 0.7686 -2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4733 3.4054 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9195 3.2930 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3383 3.1245 -2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9833 2.8716 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8224 -1.0725 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3607 -1.0352 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8121 4.9266 -0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1408 5.2064 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8690 6.3504 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4291 5.3669 1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0105 4.7696 2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9236 0.5130 -1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7511 -3.0404 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6301 0.0219 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5090 -2.6053 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4910 -2.6203 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7625 -3.0826 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5449 -0.0002 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1160 -2.5736 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8421 0.4715 -2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4265 0.0282 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2027 1.5264 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9478 2.2115 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0133 3.8002 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5339 2.5417 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5198 2.9145 0.4067 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 27 2 0 0 0 0
5 33 1 0 0 0 0
5 34 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 18 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 57 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 58 1 0 0 0 0
10 34 2 0 0 0 0
10 37 1 0 0 0 0
11 36 1 0 0 0 0
11 38 1 0 0 0 0
11 64 1 0 0 0 0
12 36 1 0 0 0 0
12 37 2 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
22 24 2 0 0 0 0
22 54 1 0 0 0 0
23 26 2 0 0 0 0
23 55 1 0 0 0 0
24 26 1 0 0 0 0
24 56 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 59 1 0 0 0 0
30 32 2 0 0 0 0
30 60 1 0 0 0 0
31 33 2 0 0 0 0
31 61 1 0 0 0 0
32 33 1 0 0 0 0
32 62 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 63 1 0 0 0 0
37 65 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea
4.2 InChl
InChI=1S/C26H30F3N7O2/c1-3-35-10-12-36(13-11-35)16-18-4-5-20(14-22(18)26(27,28)29)34-25(37)33-19-6-8-21(9-7-19)38-24-15-23(30-2)31-17-32-24/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,30,31,32)(H2,33,34,37)
4.3 InChlKey
ODPGGGTTYSGTGO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC4=NC=NC(=C4)NC)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
