3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
-1.9675 -5.1511 1.0992 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0072 -5.1481 -1.0803 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6795 -4.3129 0.0413 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7907 4.1234 -0.5730 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8480 4.7112 1.2960 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9452 5.2731 -0.5942 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2753 -3.0327 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2780 -0.6253 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6061 -4.0709 -0.0276 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5974 2.7827 -0.5802 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8497 3.3679 -0.0667 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6754 -3.0927 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5788 -0.6837 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3937 -1.8086 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3791 -1.9491 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3524 0.5861 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7392 -2.0969 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3376 -4.4377 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6162 0.6377 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8137 1.7261 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8067 -3.4949 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8024 2.9692 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3412 1.8292 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5387 2.9178 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5780 4.2432 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8079 -1.1603 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7115 -0.3686 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7875 0.5738 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0311 0.2423 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6235 1.8455 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0581 1.1797 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7927 2.4244 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4588 -1.9407 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0576 -0.2141 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8344 1.7084 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6824 -4.1288 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3203 1.8510 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1116 3.8006 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2143 -0.7417 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6770 2.1663 -0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0315 0.9278 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5584 3.3031 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6500 4.2783 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
3 18 1 0 0 0 0
4 25 1 0 0 0 0
5 25 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 21 2 0 0 0 0
10 30 1 0 0 0 0
10 32 2 0 0 0 0
11 32 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
15 33 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 26 1 0 0 0 0
19 23 1 0 0 0 0
19 34 1 0 0 0 0
20 24 2 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
26 27 3 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
29 39 1 0 0 0 0
30 40 1 0 0 0 0
31 32 1 0 0 0 0
31 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine
4.2 InChl
InChI=1S/C21H11F6N5/c22-20(23,24)15-6-4-13(5-7-15)16-9-17(21(25,26)27)32-19(31-16)14(11-30-32)3-1-12-2-8-18(28)29-10-12/h2,4-11H,(H2,28,29)
4.3 InChlKey
DMJHZVARRXJSEG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=NC3=C(C=NN3C(=C2)C(F)(F)F)C#CC4=CN=C(C=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
