3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 0 0 0 0 0 0999 V2000
-3.7372 2.2695 -0.6556 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6812 -0.2295 0.1436 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9147 0.3995 -1.1131 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5615 1.6976 -1.0700 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0225 -1.7895 -0.6745 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3348 -1.6442 0.0887 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2555 -3.7088 -0.1537 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0814 -0.4495 -0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2466 0.0377 -1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1653 0.3507 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3238 -0.2920 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1964 -0.0238 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7061 1.6614 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5086 0.4262 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8962 1.1143 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3586 -1.2208 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1997 -2.2997 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7533 1.6751 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7752 1.0545 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2375 -1.2807 1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9457 -0.1430 1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1593 1.7896 1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6781 0.6054 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1950 -0.9279 -2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5804 0.7679 -2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2319 2.5979 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8158 -2.1147 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0189 2.4149 1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3262 1.9405 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3710 -2.2133 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6301 -0.1896 2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7237 2.6290 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6813 0.2208 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4403 -4.2558 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1094 -4.1513 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 13 2 0 0 0 0
5 8 2 0 0 0 0
5 17 1 0 0 0 0
6 11 1 0 0 0 0
6 17 2 0 0 0 0
7 17 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 26 1 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
16 27 1 0 0 0 0
18 22 1 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
20 21 2 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
22 23 2 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2-fluorophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine
4.2 InChl
InChI=1S/C16H12FN5O/c17-12-5-2-1-4-10(12)9-22-15-11(8-19-22)14(20-16(18)21-15)13-6-3-7-23-13/h1-8H,9H2,(H2,18,20,21)
4.3 InChlKey
JEEJMSUHUZNTCD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)CN2C3=NC(=NC(=C3C=N2)C4=CC=CO4)N)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
