3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 0 0 0 0 0 0999 V2000
5.9013 -2.8453 -0.5272 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5230 -4.2964 0.3091 F 0 0 0 0 0 0 0 0 0 0 0 0
4.3828 -3.7530 -1.7919 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1064 -3.8749 0.7522 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6988 1.4314 0.6778 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0003 -1.6146 0.1319 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8597 -0.3091 0.6335 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1431 3.0957 1.0122 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2634 1.2327 -0.1284 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4017 1.9730 0.7005 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1915 1.9437 -2.2793 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2236 0.1657 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3935 -1.3590 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6376 -2.1371 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8516 -0.0856 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1166 -0.8601 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2657 -2.3884 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1143 -2.7737 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1867 -1.5356 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8973 -2.7036 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7951 -1.5706 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6635 -2.8109 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9475 2.5331 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8250 -3.9416 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2165 -3.9066 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5919 -3.2341 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0131 1.8254 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8591 3.5429 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3880 -2.6953 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4912 1.0272 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5999 4.9433 1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9429 2.5247 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6290 2.7440 -0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7867 3.5815 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0156 3.2423 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9191 3.9083 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0342 1.8012 -1.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3449 4.0913 -1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8509 3.0880 -1.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1185 0.6775 0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -0.7049 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9162 -3.3821 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5519 -0.7700 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2615 -0.6838 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8702 2.5430 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3143 -4.8886 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7545 -4.8257 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8542 1.1805 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8284 -0.3924 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8366 -2.4674 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7218 -1.9580 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7783 -3.6673 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5343 5.1222 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9290 5.6138 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1424 5.2060 2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5481 4.6197 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7482 4.0045 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3054 4.6849 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5265 0.8706 -1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9197 4.9871 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8339 3.1804 -2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 26 1 0 0 0 0
3 26 1 0 0 0 0
4 22 2 0 0 0 0
5 12 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 13 1 0 0 0 0
6 22 1 0 0 0 0
6 43 1 0 0 0 0
7 19 1 0 0 0 0
7 30 1 0 0 0 0
7 49 1 0 0 0 0
8 27 2 0 0 0 0
8 28 1 0 0 0 0
9 30 1 0 0 0 0
9 32 2 0 0 0 0
10 30 2 0 0 0 0
10 35 1 0 0 0 0
11 37 1 0 0 0 0
11 39 2 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
14 26 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
18 24 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 25 1 0 0 0 0
20 29 1 0 0 0 0
21 44 1 0 0 0 0
23 28 2 0 0 0 0
23 45 1 0 0 0 0
24 25 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
27 48 1 0 0 0 0
28 31 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 36 1 0 0 0 0
33 37 2 0 0 0 0
34 35 2 0 0 0 0
34 56 1 0 0 0 0
35 57 1 0 0 0 0
36 38 2 0 0 0 0
36 58 1 0 0 0 0
37 59 1 0 0 0 0
38 39 1 0 0 0 0
38 60 1 0 0 0 0
39 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
4.2 InChl
InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
4.3 InChlKey
HHZIURLSWUIHRB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5
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
