3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 60 0 0 0 0 0 0 0999 V2000
1.2334 -5.6923 0.2337 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2879 -2.0567 0.5625 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5662 0.4281 -0.8875 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0638 1.3173 -0.3933 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7273 1.2641 -0.1288 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7125 -0.0843 -0.1217 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8320 3.3138 -0.2618 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9155 1.2403 0.5763 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9664 -0.8055 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6766 0.2077 1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7512 -0.9636 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2017 1.5385 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2914 0.3842 -1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9074 2.0075 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4803 1.8195 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4003 0.7722 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4154 -0.3749 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8175 0.9173 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4256 3.2258 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0388 0.5366 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6798 0.3776 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5854 3.8906 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5259 1.2151 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0113 -1.7510 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1839 0.0749 -1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3221 1.6011 1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6976 1.7570 1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3998 0.5827 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6730 -2.2324 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2378 -2.6013 -0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0859 -3.5636 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1751 -3.9326 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8368 -4.4137 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8354 -0.4760 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5724 0.3577 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9133 -0.1993 1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9980 -1.6381 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9449 -1.4602 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0113 2.0240 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9283 2.2087 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4003 0.2541 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0652 0.7990 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4611 -2.6875 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5157 3.7531 0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3067 -0.1484 -1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5798 4.9759 -0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2193 -1.0156 -1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1653 0.5400 -2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6493 2.0125 2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0895 2.2812 2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4904 1.6807 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8711 -1.5879 2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7496 -2.2435 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6001 -3.9390 2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0179 -4.5946 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 9 1 0 0 0 0
2 43 1 0 0 0 0
3 28 2 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 17 2 0 0 0 0
7 14 2 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 28 1 0 0 0 0
8 51 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
15 16 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 24 1 0 0 0 0
18 21 2 0 0 0 0
18 26 1 0 0 0 0
19 22 2 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 23 2 0 0 0 0
20 25 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 27 1 0 0 0 0
24 29 2 0 0 0 0
24 30 1 0 0 0 0
25 28 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 27 2 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
29 31 1 0 0 0 0
29 52 1 0 0 0 0
30 32 2 0 0 0 0
30 53 1 0 0 0 0
31 33 2 0 0 0 0
31 54 1 0 0 0 0
32 33 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[2-(4-fluorophenyl)-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-c]pyrimidin-3-yl]-1,3-dihydroindol-2-one
4.2 InChl
InChI=1S/C25H22FN5O2/c26-18-4-1-15(2-5-18)24-23(16-3-6-20-17(13-16)14-22(33)28-20)21-7-10-27-25(31(21)29-24)30-11-8-19(32)9-12-30/h1-7,10,13,19,32H,8-9,11-12,14H2,(H,28,33)
4.3 InChlKey
UWIJVELUZWBFEU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1O)C2=NC=CC3=C(C(=NN32)C4=CC=C(C=C4)F)C5=CC6=C(C=C5)NC(=O)C6
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
