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
-2.1892 0.6325 0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4351 0.7389 -0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8584 1.9372 0.0063 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1315 -1.5455 0.0048 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3013 -1.3667 -0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0049 0.6136 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1121 -0.2031 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2466 -0.0131 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5302 0.2507 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5209 1.9192 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7986 0.3754 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9010 -0.9431 0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4790 1.0690 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1256 -2.0392 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2426 -1.3248 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8206 0.6874 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7438 1.2072 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1996 -0.8155 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2024 -0.5097 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0916 0.8479 0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5474 -1.1750 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4933 -0.3432 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0093 2.8610 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2864 1.7350 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2064 -1.5853 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2111 2.0017 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2058 -3.1210 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5425 -2.2502 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5682 1.3209 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4436 2.1376 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4994 -1.4719 -1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2474 -0.8056 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8283 1.4955 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8618 -2.0985 -1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5430 -0.6223 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
2 24 1 0 0 0 0
3 10 2 0 0 0 0
4 7 2 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 14 2 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 23 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
13 16 2 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
15 19 2 0 0 0 0
15 28 1 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
17 20 1 0 0 0 0
17 30 1 0 0 0 0
18 21 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,1-diphenylpyrazolo[3,4-d]pyrimidin-4-amine
4.2 InChl
InChI=1S/C17H13N5/c1-3-7-13(8-4-1)21-16-15-11-20-22(17(15)19-12-18-16)14-9-5-2-6-10-14/h1-12H,(H,18,19,21)
4.3 InChlKey
LGPHOPXOHBUOCX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)NC2=C3C=NN(C3=NC=N2)C4=CC=CC=C4
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
