3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
2.6176 -3.3352 1.0902 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4061 -2.7317 -0.0007 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6172 -3.3373 -1.0897 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0186 1.9148 -0.0008 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5367 3.0852 -1.0901 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5391 3.0873 1.0897 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.1254 4.5786 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2011 -1.0089 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1886 -1.9201 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5251 1.3783 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6709 0.1878 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7012 0.2946 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9243 -1.1888 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5814 -1.2562 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5582 1.3141 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2110 -1.8388 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4296 -0.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8036 1.1399 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0590 -2.6768 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9916 1.8642 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9895 1.8642 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8282 -2.1509 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8294 -2.1504 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7376 2.3242 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8539 2.9606 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8516 2.9607 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2840 3.5088 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0734 -2.7795 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0746 -2.7791 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6966 -3.0937 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5054 -0.3243 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6664 1.4486 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6628 1.4488 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3556 -1.9119 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3577 -1.9109 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1835 3.3782 2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1833 3.3834 -2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5580 -3.0242 -2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5600 -3.0233 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6661 -3.5830 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3211 4.8261 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
3 19 1 0 0 0 0
4 24 1 0 0 0 0
5 24 1 0 0 0 0
6 24 1 0 0 0 0
7 27 1 0 0 0 0
7 41 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 13 2 0 0 0 0
10 12 1 0 0 0 0
10 18 2 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
18 24 1 0 0 0 0
20 25 1 0 0 0 0
20 32 1 0 0 0 0
21 26 2 0 0 0 0
21 33 1 0 0 0 0
22 28 1 0 0 0 0
22 34 1 0 0 0 0
23 29 2 0 0 0 0
23 35 1 0 0 0 0
25 27 2 0 0 0 0
25 36 1 0 0 0 0
26 27 1 0 0 0 0
26 37 1 0 0 0 0
28 30 2 0 0 0 0
28 38 1 0 0 0 0
29 30 1 0 0 0 0
29 39 1 0 0 0 0
30 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenol
4.2 InChl
InChI=1S/C20H11F6N3O/c21-19(22,23)14-10-15(20(24,25)26)29-18(27-14)16(11-6-8-13(30)9-7-11)17(28-29)12-4-2-1-3-5-12/h1-10,30H
4.3 InChlKey
AEZPAUSGTAHLOQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=NN3C(=CC(=NC3=C2C4=CC=C(C=C4)O)C(F)(F)F)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
