3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 0 0 0 0 0 0999 V2000
-2.5662 -2.8772 0.9233 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5656 0.9713 -0.1233 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9736 -1.1506 0.8533 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8058 1.4101 -0.7628 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7174 0.4335 0.9806 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5876 -0.2946 1.0394 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4893 2.6106 0.2633 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6572 -1.1911 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9494 -2.4733 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3487 -1.1625 -1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2511 -0.7149 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8391 0.5340 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2653 -1.5228 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7052 0.0885 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3353 0.5210 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1949 1.7662 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5413 1.6746 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9536 -0.1313 1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2643 2.9575 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6923 -0.8598 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6746 3.9673 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9977 3.7432 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4504 -2.2106 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6073 -0.1684 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1367 -2.8827 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2934 -0.8405 -1.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0581 -2.1976 -1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2856 -0.9811 0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1427 -3.0182 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7362 -3.1048 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4033 -0.9141 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8117 -0.8585 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4822 -2.5228 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7514 1.3714 -0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4658 2.3134 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5643 0.6786 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7198 -0.8000 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2996 3.1171 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3766 4.9119 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7397 4.5211 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8029 0.8874 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9530 -3.9393 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0115 -0.3073 -2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5924 -2.7210 -2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 12 2 0 0 0 0
2 14 1 0 0 0 0
3 13 1 0 0 0 0
3 14 2 0 0 0 0
4 12 1 0 0 0 0
4 34 1 0 0 0 0
4 35 1 0 0 0 0
5 6 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 15 2 0 0 0 0
7 17 1 0 0 0 0
7 22 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
26 27 2 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-amine
4.2 InChl
InChI=1S/C20H17FN6/c21-16-6-2-1-4-13(16)11-27-20-14(5-3-9-23-20)17(26-27)19-24-10-15(12-7-8-12)18(22)25-19/h1-6,9-10,12H,7-8,11H2,(H2,22,24,25)
4.3 InChlKey
ATOAHNRJAXSBOR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1C2=CN=C(N=C2N)C3=NN(C4=C3C=CC=N4)CC5=CC=CC=C5F
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
