3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 1 0 0 0 0 0999 V2000
-0.6506 1.3501 0.2373 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1506 2.2200 -0.7941 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9663 1.4836 0.2300 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4763 -1.2000 -0.1215 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4276 -0.1821 -0.0116 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7900 -1.9637 -0.2449 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1144 1.2418 0.2439 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8635 0.3667 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3761 0.4110 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2168 0.3518 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8622 0.0840 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9252 -0.1180 1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9532 0.1990 -1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1465 -0.6685 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0880 -0.8833 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1160 -0.5666 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6834 -1.1078 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2839 1.1135 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4501 -2.1314 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1138 1.7864 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8645 -0.4024 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8654 -0.1313 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4672 0.0498 2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5232 0.5957 -2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6162 2.4232 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5295 -1.3053 2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5777 -0.7446 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3231 2.7282 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5881 -1.7048 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0838 1.8341 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1056 -3.1506 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 28 1 0 0 0 0
3 10 1 0 0 0 0
3 18 1 0 0 0 0
3 25 1 0 0 0 0
4 11 2 0 0 0 0
4 19 1 0 0 0 0
5 14 1 0 0 0 0
5 18 2 0 0 0 0
6 14 1 0 0 0 0
6 19 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
13 16 2 0 0 0 0
13 24 1 0 0 0 0
15 17 2 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 27 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-phenyl-2-(7H-purin-6-ylsulfanyl)ethanol
4.2 InChl
InChI=1S/C13H12N4OS/c18-10(9-4-2-1-3-5-9)6-19-13-11-12(15-7-14-11)16-8-17-13/h1-5,7-8,10,18H,6H2,(H,14,15,16,17)
4.3 InChlKey
OIZDLPJBMXOANC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(CSC2=NC=NC3=C2NC=N3)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
