3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-7.7265 -2.1388 -0.5627 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.5520 -1.2263 -2.1413 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6635 -2.7526 -0.8726 F 0 0 0 0 0 0 0 0 0 0 0 0
7.5757 -0.6332 -0.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2336 -0.8701 -0.0887 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5493 2.2571 -0.4496 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0422 1.5350 0.6638 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5340 0.1541 -0.9145 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7810 -0.2099 -0.3532 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6942 -2.7968 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9755 -3.4855 1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4689 -3.3439 1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5573 -1.3108 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7693 0.4406 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3987 0.6921 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6757 1.4995 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9289 2.0035 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2118 2.8098 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8412 3.0613 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4182 1.4049 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3134 0.9472 0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7476 1.9131 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8328 1.0548 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0093 -0.6133 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7528 -0.0310 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1305 1.3429 1.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8264 -0.2175 1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3869 0.7606 2.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4796 -1.6587 -0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5878 -0.5881 -0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7853 -3.3218 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4032 -2.9033 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5678 -4.4696 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0635 -4.2335 1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8877 -2.6599 1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5111 -1.5864 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7301 -0.1577 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7498 1.3839 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9167 3.6352 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4947 4.0879 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3118 3.2421 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8090 2.9237 0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9149 2.3598 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1556 -0.3340 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8004 2.1031 2.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8081 -0.6593 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0230 1.0686 2.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5233 -1.5970 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 29 1 0 0 0 0
3 29 1 0 0 0 0
4 13 2 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 36 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
6 41 1 0 0 0 0
7 21 1 0 0 0 0
7 23 1 0 0 0 0
7 43 1 0 0 0 0
8 20 2 0 0 0 0
8 30 1 0 0 0 0
9 23 1 0 0 0 0
9 30 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
21 25 1 0 0 0 0
21 26 2 0 0 0 0
22 23 2 0 0 0 0
22 42 1 0 0 0 0
24 25 2 0 0 0 0
24 27 1 0 0 0 0
24 29 1 0 0 0 0
25 44 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 28 2 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
30 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
4.2 InChl
InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(9-14)27-18-11-19(26-12-25-18)28-16-5-2-6-17(10-16)29-20(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,29,30)(H2,25,26,27,28)
4.3 InChlKey
YOHYSYJDKVYCJI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1C(=O)NC2=CC=CC(=C2)NC3=NC=NC(=C3)NC4=CC=CC(=C4)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
