3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
3.0871 -0.4080 -1.2013 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9738 2.2523 1.0476 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7506 0.9019 -0.5031 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6881 -2.1250 -0.6404 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9830 -2.7572 0.8407 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4098 1.0822 -0.4289 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1175 0.6330 0.3391 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5511 2.1344 -0.2971 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6966 -1.1900 0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7102 -1.3001 0.4383 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3411 -0.0780 0.6426 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8454 0.8872 -0.6187 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6524 0.9292 0.6699 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8689 0.1078 0.2908 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9021 -0.7242 -0.6324 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2641 -0.9829 -0.5876 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4227 0.8968 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3929 -0.4172 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4422 0.9730 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8412 -2.2139 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4849 0.1223 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8411 0.0292 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7242 0.7950 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7395 2.2734 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4641 -1.8212 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1505 -0.8149 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1737 1.6491 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1073 0.4493 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4384 -0.2542 1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4471 -0.3068 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9562 -1.2708 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0441 1.8869 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9102 0.4765 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9388 -1.1368 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8340 -0.4519 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4409 1.2374 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1321 1.7218 -0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1655 1.6226 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3930 -2.9694 -0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1020 -1.9719 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 3.2043 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5645 2.1995 1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0368 1.6524 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0900 -2.4987 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6187 -3.0051 0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3893 -2.8911 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 42 1 0 0 0 0
3 14 1 0 0 0 0
3 43 1 0 0 0 0
4 15 1 0 0 0 0
4 44 1 0 0 0 0
5 20 1 0 0 0 0
5 45 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
7 38 1 0 0 0 0
8 23 1 0 0 0 0
8 24 2 0 0 0 0
9 21 2 0 0 0 0
9 25 1 0 0 0 0
10 22 1 0 0 0 0
10 25 2 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 18 1 0 0 0 0
15 30 1 0 0 0 0
16 20 1 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
24 41 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R)-2-[6-[[(1S,2S)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
4.2 InChl
InChI=1S/C15H21N5O5/c21-4-9-11(23)12(24)15(25-9)20-6-18-10-13(16-5-17-14(10)20)19-7-2-1-3-8(7)22/h5-9,11-12,15,21-24H,1-4H2,(H,16,17,19)/t7-,8-,9+,11+,12+,15+/m0/s1
4.3 InChlKey
GYWXTRVEUURNEW-TVDBPQCTSA-N
4.4 Canonical SMILES
C1CC(C(C1)O)NC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O
4.5 lsomeric SMILES
C1C[C@@H]([C@H](C1)O)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
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
