3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
3.4272 -0.8923 -0.9128 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5745 1.9886 -0.0896 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7342 0.2041 1.6140 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0395 -3.2046 -1.0841 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8562 -2.3391 -1.5805 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4470 0.1940 -0.1823 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3513 -0.7762 0.7093 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4416 2.2360 -1.0305 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0845 0.5520 0.6079 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9509 2.3102 -0.5545 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7092 1.0230 0.5055 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8423 0.3854 -0.5817 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4934 -0.1576 1.0468 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6602 -1.0272 -0.1873 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9111 -2.4899 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4063 1.0500 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9420 -0.8880 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6993 0.4305 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9282 1.0983 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4560 0.2964 1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5914 -1.0949 0.4944 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3752 1.1944 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7993 -1.0330 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7476 -1.8533 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7887 2.7932 -1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1422 1.5422 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8269 0.9813 -1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8955 -0.6779 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4647 -0.6609 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0780 -2.9293 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8311 -2.6191 0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0480 1.5678 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2378 0.7004 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5553 -1.7239 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4156 0.8252 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2489 0.1597 2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6839 -1.6799 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3424 2.1314 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6313 1.4563 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2170 -3.0780 -1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9907 -0.3260 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9705 -0.5140 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7299 -0.5098 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6006 -1.9137 2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7061 -1.3563 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8192 -2.8783 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8567 3.7590 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9929 -2.2370 -2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 32 1 0 0 0 0
3 13 1 0 0 0 0
3 33 1 0 0 0 0
4 15 1 0 0 0 0
4 40 1 0 0 0 0
5 23 1 0 0 0 0
5 48 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 17 2 0 0 0 0
7 18 1 0 0 0 0
8 16 2 0 0 0 0
8 25 1 0 0 0 0
9 19 1 0 0 0 0
9 22 1 0 0 0 0
9 41 1 0 0 0 0
10 19 1 0 0 0 0
10 25 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 26 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 15 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxy-3-methylbutyl)amino]purin-9-yl]oxolane-3,4-diol
4.2 InChl
InChI=1S/C15H23N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,2-5H2,1H3,(H,16,17,18)/t8?,9-,11-,12-,15-/m1/s1
4.3 InChlKey
DBVVQDGIJAUEAZ-YXYADJKSSA-N
4.4 Canonical SMILES
CC(CCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O)CO
4.5 lsomeric SMILES
CC(CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)CO
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
