3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
2.3318 -0.3101 -1.0312 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3902 2.1769 1.3994 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6127 2.3122 -0.2176 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1856 -2.3746 -0.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3442 -1.5339 0.3114 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0482 -0.2835 -0.1698 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.2958 -1.9359 0.1946 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5819 1.5445 -0.3821 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7980 0.6732 -0.0981 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4479 2.9575 -0.5098 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3254 0.4942 -0.3822 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9554 0.9724 0.9219 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4133 1.1152 0.5331 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6122 -0.0673 -0.4065 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0389 -1.3381 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2260 0.2486 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0092 -1.6000 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0747 -0.8135 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4851 -0.6786 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7690 -3.2801 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8819 1.7208 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0882 1.3317 -1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8392 0.2053 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0914 1.1394 1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3179 0.1542 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9953 -1.1939 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2855 -1.6608 1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8317 -2.2719 0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9161 2.4614 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5504 2.3418 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3154 -3.2961 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4235 -3.5980 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9221 -3.9688 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4601 -3.1726 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7834 0.9208 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8756 3.7763 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4525 3.0903 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 29 1 0 0 0 0
3 13 1 0 0 0 0
3 30 1 0 0 0 0
4 15 1 0 0 0 0
4 34 1 0 0 0 0
5 19 2 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
6 17 2 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
8 16 1 0 0 0 0
8 21 2 0 0 0 0
9 19 1 0 0 0 0
9 21 1 0 0 0 0
9 35 1 0 0 0 0
10 21 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
M CHG 1 6 1
4. 国际命名与标识
4.1 IUPAC Name
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
4.2 InChl
InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1
4.3 InChlKey
OGHAROSJZRTIOK-KQYNXXCUSA-O
4.4 Canonical SMILES
CN1C=[N+](C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)CO)O)O
4.5 lsomeric SMILES
CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)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
