3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 0 0 0 0 0 0999 V2000
5.8210 0.7626 -2.0591 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3628 -1.4212 0.1073 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7209 0.9586 0.0512 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0851 -2.5792 0.0927 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 -2.4552 0.1936 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7639 2.1081 0.5013 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2078 -0.3105 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0397 -1.2875 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5677 -0.0434 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4949 -0.7952 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0050 0.2571 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6676 0.0240 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5695 1.0676 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3560 -2.1869 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7401 0.3702 -0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6397 0.4296 1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8214 -0.4197 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6913 1.2854 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1048 0.6547 -0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0042 0.7142 1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7367 0.8269 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9452 0.3980 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8658 1.6419 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9999 2.0837 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1252 -2.9462 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2494 0.2362 -1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0824 0.3450 2.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7655 -2.4336 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2695 -3.3440 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8672 -1.3961 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8567 1.7004 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4963 0.8481 2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7996 1.0483 0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8541 0.0729 -1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7146 2.3177 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2268 0.6141 -2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 36 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 7 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 8 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 18 1 0 0 0 0
6 23 2 0 0 0 0
7 10 2 0 0 0 0
8 9 2 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 18 2 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 19 1 0 0 0 0
15 26 1 0 0 0 0
16 20 2 0 0 0 0
16 27 1 0 0 0 0
17 22 2 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 23 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(7-amino-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenol
4.2 InChl
InChI=1S/C17H13N5O/c18-16-14(11-3-1-5-13(23)7-11)9-20-17-15(10-21-22(16)17)12-4-2-6-19-8-12/h1-10,23H,18H2
4.3 InChlKey
RDCISORSAAOABP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)O)C2=C(N3C(=C(C=N3)C4=CN=CC=C4)N=C2)N
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
