3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 47 0 0 0 0 0 0 0999 V2000
-7.6069 -0.6667 -0.1651 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1580 1.5537 0.7731 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5383 2.4903 1.4697 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2021 -0.2318 -0.7936 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7815 -1.8344 0.0286 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9629 1.2386 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1466 0.7006 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6871 0.7710 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8926 -0.3435 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0857 0.3686 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5342 1.3396 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8084 2.2896 1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0444 -0.8354 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5357 1.2607 -1.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5298 0.0980 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0845 -0.4074 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5236 -0.9255 1.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4107 -0.2568 -1.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6692 0.7812 -2.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4416 1.1369 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9883 -1.1979 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2811 -1.9550 1.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8116 0.8799 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3584 -1.4550 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3911 -2.3691 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2700 -0.4160 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0064 -2.0142 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1023 1.9970 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5690 2.9245 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9704 2.0692 -2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4934 -1.1996 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6500 -0.6002 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2946 -0.6145 -2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9803 1.2123 -3.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1215 2.1615 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3046 -2.0325 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0106 -2.4166 2.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5174 1.6936 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6459 -2.4847 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0213 -3.1699 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6763 -2.3580 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6809 -2.6836 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1012 -2.0308 -0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 12 2 0 0 0 0
4 8 1 0 0 0 0
4 16 2 0 0 0 0
5 13 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 9 2 0 0 0 0
7 14 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 18 2 0 0 0 0
14 19 2 0 0 0 0
14 30 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 31 1 0 0 0 0
17 22 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 23 1 0 0 0 0
20 35 1 0 0 0 0
21 24 2 0 0 0 0
21 36 1 0 0 0 0
22 25 1 0 0 0 0
22 37 1 0 0 0 0
23 26 2 0 0 0 0
23 38 1 0 0 0 0
24 26 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
4.2 InChl
InChI=1S/C22H16N4O/c1-27-17-9-7-15(8-10-17)16-12-24-22-20(13-25-26(22)14-16)18-4-2-6-21-19(18)5-3-11-23-21/h2-14H,1H3
4.3 InChlKey
FVRYPYDPKSZGNS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CN3C(=C(C=N3)C4=C5C=CC=NC5=CC=C4)N=C2
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
