3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 1 0 0 0 0 0999 V2000
2.2184 0.0196 1.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8912 -2.7044 -0.7000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7659 0.5871 -1.8815 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6837 1.1063 1.7860 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1257 2.1063 -0.4036 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0460 0.2429 0.1423 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1567 2.1293 -0.3156 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8896 -1.2990 0.4305 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9768 -0.1667 0.1112 N 1 0 0 0 0 0 0 0 0 0 0 0
-3.9209 -2.4630 0.6278 N 1 0 0 0 0 0 0 0 0 0 0 0
1.6673 -1.3109 -0.9043 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1253 -0.6835 0.3863 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9877 -0.6011 -1.1321 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4265 -0.2652 0.2868 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3770 0.9114 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3711 -0.0778 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0321 1.5815 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0240 1.0972 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4600 1.1083 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2043 -1.3181 0.3937 C 1 0 0 0 0 0 0 0 0 0 0 0
0.9773 -1.2081 -1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7578 -1.4286 1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7377 -1.2070 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8625 -1.1499 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9168 1.8365 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3054 0.7276 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0282 -3.1125 -0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4412 0.3219 -2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9756 2.1026 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2948 1.8609 1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9873 -0.2717 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4560 -3.3394 0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9345 -2.4682 0.5971 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 27 1 0 0 0 0
3 13 1 0 0 0 0
3 28 1 0 0 0 0
4 15 1 0 0 0 0
4 30 1 0 0 0 0
5 19 2 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 1 0 0 0 0
8 20 2 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 31 1 0 0 0 0
10 20 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
13 23 1 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 18 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
M ISO 3 9 15 10 15 20 13
4. 国际命名与标识
4.1 IUPAC Name
2-(15N)azanyl-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
4.2 InChl
InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5+,6?,9-/m1/s1/i10+1,11+1,14+1
4.3 InChlKey
NYHBQMYGNKIUIF-YLZKFVMUSA-N
4.4 Canonical SMILES
C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N
4.5 lsomeric SMILES
C1=NC2=C(N1[C@H]3C([C@H]([C@H](O3)CO)O)O)N=[13C]([15NH]C2=O)[15NH2]
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
