3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
-3.2330 -1.4762 -0.5920 P 0 0 0 0 0 0 0 0 0 0 0 0
0.0563 1.8233 0.9357 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8312 0.0510 -0.2579 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6191 -0.4456 2.1491 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0963 4.0995 -0.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6556 -1.7104 -2.0842 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8305 -1.3779 -0.8224 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4719 -1.2479 2.1980 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8009 -2.4877 0.4292 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7981 -0.8737 -1.7636 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5786 0.1057 0.5162 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6292 -1.0597 0.2247 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4623 0.3638 -0.1157 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7799 -0.4056 0.9968 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2469 1.8006 0.3280 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4259 0.4767 1.2911 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2970 2.7991 -0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5477 -0.7659 1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7384 0.6041 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7748 0.3150 -1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8319 -0.5879 -1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9667 0.1717 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5162 -1.4320 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9712 2.0924 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6815 0.4745 2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2682 2.7747 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5219 2.6324 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1265 -0.9042 2.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9888 1.2684 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8193 4.2818 0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3381 -1.6844 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8676 0.7240 -2.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7277 -2.6021 -2.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3428 -2.2043 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 9 2 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
4 14 1 0 0 0 0
4 28 1 0 0 0 0
5 17 1 0 0 0 0
5 30 1 0 0 0 0
6 33 1 0 0 0 0
7 34 1 0 0 0 0
8 18 2 0 0 0 0
10 21 2 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
16 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
19 20 2 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
4.2 InChl
InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m0/s1
4.3 InChlKey
FOGRQMPFHUHIGU-PSQAKQOGSA-N
4.4 Canonical SMILES
C1=CN(C(=O)NC1=O)[C@@H]2[C@H]([C@H]([C@@H](O2)CO)OP(=O)(O)O)O
4.5 lsomeric SMILES
-
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
