3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-2.5757 1.0659 0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2726 1.4025 0.0651 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9770 -0.9065 -0.0420 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6508 -2.9517 -0.1352 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2628 -2.9396 -0.1357 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5793 2.1028 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7906 -0.2789 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5374 -0.8652 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4942 3.0238 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4964 2.9089 1.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6454 0.2223 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4901 -2.2539 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8056 -2.2448 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7771 0.2201 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9785 0.2179 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4088 0.2151 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1072 0.7611 -1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1053 -0.3331 1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5022 0.7586 -1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5001 -0.3356 1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1986 0.2102 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5590 1.6105 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5619 2.4473 -2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3136 3.7504 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5511 3.5810 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3158 3.6331 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5657 2.2501 2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5533 3.4616 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7157 -2.8344 -0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6153 -2.4417 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2697 -3.9496 -0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5786 1.1923 -1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5751 -0.7625 1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0462 1.1836 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0425 -0.7626 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2847 0.2082 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 11 2 0 0 0 0
3 7 2 0 0 0 0
3 13 1 0 0 0 0
4 12 1 0 0 0 0
4 13 2 0 0 0 0
5 12 1 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
13 29 1 0 0 0 0
14 15 3 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2-phenylethynyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
4.2 InChl
InChI=1S/C16H15N5/c1-11(2)21-16-14(15(17)18-10-19-16)13(20-21)9-8-12-6-4-3-5-7-12/h3-7,10-11H,1-2H3,(H2,17,18,19)
4.3 InChlKey
JQOIRTDBHMDWMT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C2=NC=NC(=C2C(=N1)C#CC3=CC=CC=C3)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
