3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
4.2661 0.6526 0.9969 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2400 -1.7133 -0.9390 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0975 0.6025 -2.0939 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8952 2.8551 1.6832 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1842 -0.2287 0.2731 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2621 0.8864 0.0745 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3282 -2.4887 0.5229 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4193 -0.5447 0.1607 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1109 -2.5275 0.4486 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0997 2.2496 -0.5105 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2899 -0.6520 -1.0174 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6265 -0.4676 0.3486 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9749 0.6828 -1.2422 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3562 1.0917 0.1700 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5554 2.5879 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1913 -1.1646 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5745 0.9876 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0087 -0.4532 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1737 -1.1846 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1181 -3.0879 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6669 -1.2478 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8395 -0.3225 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3164 -0.0778 -1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4265 0.2725 1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4026 0.7795 -1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5128 1.1297 0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0007 1.3832 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5953 -0.9010 -1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7674 -1.3380 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2526 1.3905 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2580 0.5659 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6404 3.1437 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3628 2.9573 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7467 -2.5310 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4940 1.4886 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1298 1.9103 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1714 2.5207 2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4114 0.4626 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1305 -4.1644 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7723 -1.7723 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6947 -2.0249 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8563 -0.5414 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0527 0.0832 2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7734 0.9694 -2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9700 1.5944 1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4532 2.4349 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5328 2.6885 0.2910 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 34 1 0 0 0 0
3 13 1 0 0 0 0
3 35 1 0 0 0 0
4 15 1 0 0 0 0
4 37 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 17 2 0 0 0 0
6 18 1 0 0 0 0
7 16 2 0 0 0 0
7 20 1 0 0 0 0
8 19 1 0 0 0 0
8 21 1 0 0 0 0
8 38 1 0 0 0 0
9 19 1 0 0 0 0
9 20 2 0 0 0 0
10 27 1 0 0 0 0
10 46 1 0 0 0 0
10 47 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R)-2-[6-[(4-aminophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
4.2 InChl
InChI=1S/C17H20N6O4/c18-10-3-1-9(2-4-10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,11,13-14,17,24-26H,5-6,18H2,(H,19,20,21)/t11-,13-,14-,17-/m1/s1
4.3 InChlKey
PMUVNAUPWLXPSA-LSCFUAHRSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O)N
4.5 lsomeric SMILES
C1=CC(=CC=C1CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
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
