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
-3.3862 -0.6488 -2.5201 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.9417 0.6753 -1.5907 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3362 -0.6010 -3.2438 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8196 0.5814 2.1636 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3415 2.5140 0.9235 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2411 1.3888 -0.1801 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2535 -2.7943 0.7683 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2347 -0.6780 0.2896 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6328 -0.4640 0.1889 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9669 1.4818 2.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8015 0.2574 2.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1241 1.4878 1.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5870 1.4695 1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1682 2.7839 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9433 1.9551 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1068 3.8830 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1187 2.2238 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0663 4.1534 -1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1780 3.3247 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3762 0.0144 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0582 -2.7340 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3940 -1.9923 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7084 -1.6639 -1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4115 -1.7223 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0018 -3.6875 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6520 -2.6174 -0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2986 -3.6291 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6332 -2.5993 0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0868 -0.5823 -2.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7251 -1.7802 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0659 2.0363 3.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4007 -0.5952 1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4632 -0.0009 3.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0012 2.0564 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9503 1.4452 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1042 3.1683 0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9471 1.1368 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9656 4.5370 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1141 5.0090 -2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0857 3.5464 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1246 1.8202 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2935 -0.9769 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4084 -3.5713 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7403 -4.4815 1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6673 -2.5880 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0334 -4.3712 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7546 -3.6522 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7350 -2.1713 0.5319 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 22 1 0 0 0 0
7 43 1 0 0 0 0
8 20 1 0 0 0 0
8 22 2 0 0 0 0
9 20 2 0 0 0 0
9 30 1 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
21 24 1 0 0 0 0
21 25 2 0 0 0 0
22 28 1 0 0 0 0
23 24 2 0 0 0 0
23 26 1 0 0 0 0
23 29 1 0 0 0 0
24 42 1 0 0 0 0
25 27 1 0 0 0 0
25 44 1 0 0 0 0
26 27 2 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
28 30 2 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-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]cyclopropanecarboxamide
4.2 InChl
InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
4.3 InChlKey
RDTDWGQDFJPTPD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1C(=O)NC2=CC=CC(=C2)NC3=NC=CC(=N3)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
