3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 0 0 0 0 0 0999 V2000
4.0220 1.4151 -0.9979 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3760 0.1541 0.1301 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2461 0.8640 -0.0458 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1143 -2.1483 0.2591 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2575 -3.7074 -0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0079 -2.9872 -0.3528 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6445 0.8537 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6642 1.7580 1.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0603 1.7467 -0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5047 2.9576 1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1285 3.1628 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1807 -1.1950 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8247 -1.3817 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3050 -0.0769 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0678 0.3082 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3689 -2.6946 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5564 -3.3759 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5515 0.4853 -1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9129 0.5034 0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8801 0.8576 -1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2416 0.8756 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7252 1.0527 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9942 0.7576 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9488 -0.6302 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0184 1.4831 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9277 -1.2925 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9973 0.8210 1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9519 -0.5669 1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4123 0.0790 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6582 2.0923 1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0890 1.2441 2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0570 1.4455 -1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3849 1.6849 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2970 3.8396 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5716 2.7211 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8513 3.7859 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1448 3.6419 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2406 -4.2105 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0940 0.3364 -2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5498 0.3736 1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2811 -3.9555 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6773 -2.2539 -0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2515 0.9934 -2.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8706 1.0429 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1750 -1.2223 -0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0582 2.5643 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8954 -2.3735 0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7948 1.3859 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7148 -1.0826 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
2 12 1 0 0 0 0
3 14 2 0 0 0 0
4 12 2 0 0 0 0
4 17 1 0 0 0 0
5 16 1 0 0 0 0
5 17 2 0 0 0 0
6 16 1 0 0 0 0
6 41 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
14 15 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 28 2 0 0 0 0
26 47 1 0 0 0 0
27 28 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-cyclopentyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
4.2 InChl
InChI=1S/C22H21N5O/c23-21-19-20(26-27(16-6-4-5-7-16)22(19)25-14-24-21)15-10-12-18(13-11-15)28-17-8-2-1-3-9-17/h1-3,8-14,16H,4-7H2,(H2,23,24,25)
4.3 InChlKey
GMJUPMONHWAZCP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)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
