3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 1 0 0 0 0 0999 V2000
-1.3687 -0.5369 1.0215 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2318 2.3575 -1.0910 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4017 1.5648 0.3586 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3409 -3.0608 0.2782 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5758 2.2982 0.7045 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7128 0.2047 0.2588 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0765 0.6862 0.1555 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6087 -0.9696 -0.4083 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3640 0.9818 -0.7974 C 1 0 2 0 0 0 0 0 0 0 0 0
-2.7956 0.5937 -0.4942 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6519 0.5868 0.4848 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6156 -0.6879 0.3079 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5165 -1.9338 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9880 -1.1072 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7844 1.1253 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2232 -1.5488 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3174 -0.5539 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9997 0.4078 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4186 0.4929 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6848 1.3967 1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3962 -0.8231 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6853 -1.8930 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4431 -2.0714 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2827 2.5454 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3023 1.2558 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1699 -1.8037 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2939 -3.8431 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4445 -2.5708 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8280 -1.9251 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3865 -0.3246 -0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 24 1 0 0 0 0
3 10 1 0 0 0 0
3 25 1 0 0 0 0
4 13 1 0 0 0 0
4 27 1 0 0 0 0
5 15 2 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 15 1 0 0 0 0
7 17 2 0 0 0 0
8 17 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 16 2 0 0 0 0
14 26 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
M ISO 1 9 13
4. 国际命名与标识
4.1 IUPAC Name
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)(313C)oxolan-2-yl]pyrimidin-2-one
4.2 InChl
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1/i7+1
4.3 InChlKey
UHDGCWIWMRVCDJ-OGBLAGJQSA-N
4.4 Canonical SMILES
C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O
4.5 lsomeric SMILES
C1=CN(C(=O)N=C1N)[C@H]2[13C@@H]([C@@H]([C@H](O2)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
