3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 36 0 0 0 0 0 0 0999 V2000
0.6139 -0.4038 0.6531 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6498 0.2070 1.8459 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2342 -0.3041 -1.5099 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5647 0.4411 0.7292 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6392 0.1049 -1.4935 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9093 -0.9081 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8098 0.1616 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1319 -0.0964 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4966 -0.7056 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3064 -2.2133 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4274 1.4814 -0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5146 -1.4163 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6067 -2.4670 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3320 0.0465 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0326 0.9731 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1868 -0.2043 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3353 2.5319 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6355 2.2783 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5372 0.1962 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9977 0.4411 1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4505 -0.1443 -2.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1534 -1.6126 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4150 0.0873 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6133 -3.0450 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4259 1.7460 -0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5257 -1.6378 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9154 -3.4831 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0538 0.7981 0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0266 3.5489 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3416 3.0966 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0100 0.1620 2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4998 0.6025 2.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4714 -0.2280 -3.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
2 31 1 0 0 0 0
3 16 2 0 0 0 0
3 21 1 0 0 0 0
4 19 1 0 0 0 0
4 20 2 0 0 0 0
5 19 1 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
8 12 1 0 0 0 0
8 15 2 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
11 17 1 0 0 0 0
11 25 1 0 0 0 0
12 13 2 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
17 18 2 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(naphthalen-1-ylmethylsulfanyl)-7H-purine
4.2 InChl
InChI=1S/C16H12N4S/c1-2-7-13-11(4-1)5-3-6-12(13)8-21-16-14-15(18-9-17-14)19-10-20-16/h1-7,9-10H,8H2,(H,17,18,19,20)
4.3 InChlKey
BGMSTNYJYPSLHN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC=C2CSC3=NC=NC4=C3NC=N4
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
