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
-3.3804 -2.4183 0.7911 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5860 1.7390 -1.1093 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3402 1.9127 0.3002 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1328 0.2655 0.2717 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3895 2.0862 0.5995 N 1 0 0 0 0 0 0 0 0 0 0 0
1.8409 -1.3615 -0.2702 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0077 -0.3408 -0.2142 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7672 -2.6221 -0.7426 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1060 -0.5968 0.1726 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5423 -0.2114 -0.2079 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3085 -1.0226 1.0738 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8842 -0.6761 1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1574 -0.1444 -0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0926 1.1813 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4244 -0.1206 0.0654 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.9209 0.2068 -2.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1633 1.6012 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1685 1.0154 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5972 0.9537 0.1339 C 1 0 0 0 0 0 0 0 0 0 0 0
3.1465 -1.4471 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7590 -1.5995 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2169 -0.7476 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0308 -0.8059 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4475 -1.4348 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8739 0.2821 2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9296 1.1203 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3335 1.8509 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9140 0.2096 -2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7284 0.4890 -2.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2869 -2.6080 0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7336 2.1669 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9380 2.6196 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0039 -0.4963 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2346 -3.4707 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7746 -2.6779 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 30 1 0 0 0 0
2 14 1 0 0 0 0
2 32 1 0 0 0 0
3 19 2 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 17 2 0 0 0 0
5 18 1 0 0 0 0
6 15 1 0 0 0 0
6 20 2 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 33 1 0 0 0 0
8 20 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 16 2 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 18 2 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
M ISO 3 5 15 15 13 19 13
4. 国际命名与标识
4.1 IUPAC Name
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
4.2 InChl
InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1/i10+1,11+1,14+1
4.3 InChlKey
QDGZDCVAUDNJFG-MTGFINLASA-N
4.4 Canonical SMILES
C=C1C(CC(C1CO)O)N2C=NC3=C2N=C(NC3=O)N
4.5 lsomeric SMILES
C=C1[C@H](C[C@@H]([C@H]1CO)O)N2C=[15N]C3=[13C]2N=C(N[13C]3=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
