3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
4.1892 -3.0990 0.0826 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.9021 -1.8193 -1.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1210 3.1673 -1.2716 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4503 0.4667 0.1938 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4638 1.7982 -0.2841 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7905 -0.0956 -0.3695 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2300 -1.2841 0.1750 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3365 -0.5876 -0.8257 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0695 -0.6377 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7575 -0.0496 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7377 -0.2458 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5237 0.9146 -0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9038 -0.7994 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7081 2.1137 -0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4752 2.7853 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9988 0.5198 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6307 -0.4157 -2.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7456 -1.0621 1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0130 -1.6418 1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9088 -1.7702 1.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8093 0.6301 -1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0013 3.3024 1.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5096 -1.4782 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7134 3.2279 2.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7913 -3.9399 0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4867 3.6181 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4874 2.3758 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4061 0.3342 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4629 1.4749 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8565 0.6160 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0661 0.5146 -2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0067 -1.2479 -2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4990 -0.3775 -3.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1144 -1.1541 2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9216 -2.1872 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9561 -2.4172 2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4545 1.3483 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9716 3.7866 1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6487 -1.6563 -1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3189 3.6317 3.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6936 2.7646 2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0866 -4.9646 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9300 -3.9812 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5125 -3.4351 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 25 1 0 0 0 0
2 9 1 0 0 0 0
2 39 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 11 1 0 0 0 0
6 13 2 0 0 0 0
7 10 2 0 0 0 0
7 23 1 0 0 0 0
8 21 1 0 0 0 0
8 23 2 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
11 18 2 0 0 0 0
12 14 1 0 0 0 0
12 21 2 0 0 0 0
13 19 1 0 0 0 0
15 22 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 20 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
4.2 InChl
InChI=1S/C17H19N5O2S/c1-5-9-21-15(23)11-10-18-16(25-4)20-14(11)22(21)13-8-6-7-12(19-13)17(2,3)24/h5-8,10,24H,1,9H2,2-4H3
4.3 InChlKey
CTAHQYLRFXBFKB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=NC(=CC=C1)N2C3=NC(=NC=C3C(=O)N2CC=C)SC)O
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
