3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
6.4677 -0.7259 0.7869 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7874 -1.0504 -0.0649 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4949 -1.4229 -0.1163 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4017 0.4311 -0.9610 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1292 0.9552 0.1336 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7427 2.9558 0.2937 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3579 2.8790 0.2548 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8217 -2.0546 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8331 -0.2644 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6922 0.8446 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9622 0.2960 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6371 -0.2308 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8200 -0.5467 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7386 0.2556 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4864 -0.8457 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7770 -2.8046 -1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7507 -3.0307 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6035 2.2273 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0924 -0.8825 0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8708 0.7407 -1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2337 -0.4047 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1222 0.3943 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9180 2.2841 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7861 -1.5356 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1881 -1.4473 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0406 0.9712 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8360 -2.1062 -2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6183 -3.5012 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8517 -3.3810 -1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7916 -2.4940 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5909 -3.7326 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8238 -3.6149 1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1795 -1.5054 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7849 1.3630 -2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0183 0.7581 -1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8101 2.8976 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5094 2.3676 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3455 3.8856 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3629 -1.2840 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 39 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 9 2 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
4 26 1 0 0 0 0
5 11 2 0 0 0 0
5 23 1 0 0 0 0
6 18 1 0 0 0 0
6 23 2 0 0 0 0
7 18 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 18 2 0 0 0 0
12 15 2 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 25 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol
4.2 InChl
InChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,20,23H,1-2H3,(H2,17,18,19)
4.3 InChlKey
MFAQYJIYDMLAIM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C2=NC=NC(=C2C(=N1)C3=CC4=C(N3)C=CC(=C4)O)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
