3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
2.2734 -0.4652 -0.9649 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3861 2.2564 1.2090 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5705 2.2375 -0.4075 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1492 -2.4817 -0.4376 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0574 -0.3047 -0.1320 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2927 -2.0099 0.3865 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5590 1.4588 -0.5072 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8106 0.5884 -0.1842 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1767 -1.7534 0.4837 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9432 1.0050 0.8621 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2983 0.4235 -0.3867 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3950 1.0991 0.4358 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5708 -0.1644 -0.4006 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0260 -1.3619 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2138 0.1857 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0420 -1.6276 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0238 -0.8849 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4627 -0.7302 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 1.5828 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2308 0.9468 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8418 0.3265 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0675 1.1922 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0997 1.1856 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2522 -0.0090 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3066 -1.6214 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9988 -1.1748 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4054 2.8282 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8239 -2.2628 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4807 3.0278 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2797 -2.6354 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3084 2.5617 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7704 0.2950 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3912 1.9795 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6682 0.8405 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1708 -1.5068 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 27 1 0 0 0 0
3 12 1 0 0 0 0
3 29 1 0 0 0 0
4 14 1 0 0 0 0
4 30 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 16 2 0 0 0 0
6 17 1 0 0 0 0
7 15 1 0 0 0 0
7 19 2 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 18 2 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 21 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 25 1 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 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-imino-1-methylpurin-9-yl)oxolane-3,4-diol
4.2 InChl
InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
4.3 InChlKey
GFYLSDSUCHVORB-IOSLPCCCSA-N
4.4 Canonical SMILES
CN1C=NC2=C(C1=N)N=CN2C3C(C(C(O3)CO)O)O
4.5 lsomeric SMILES
CN1C=NC2=C(C1=N)N=CN2[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
