3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-0.5179 3.5800 -0.2512 P 0 0 1 0 0 0 0 0 0 0 0 0
-2.6190 1.5630 0.1758 P 0 0 2 0 0 0 0 0 0 0 0 0
-3.4814 -1.2380 0.5140 P 0 0 0 0 0 0 0 0 0 0 0 0
3.7465 -1.7264 -0.1851 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2574 -0.3570 1.4315 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4947 0.7773 0.8100 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7016 1.1049 -0.7617 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0672 3.4688 0.0542 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1049 2.1200 0.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3618 -3.2428 1.5986 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0911 4.5174 0.9361 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8617 4.0520 -1.6341 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4253 -0.0162 0.4571 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1126 1.6136 -1.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5195 2.2647 1.1493 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3846 -0.8992 1.8104 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5741 -2.4835 1.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2444 -1.4650 -0.7579 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1032 -1.4350 0.1879 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0107 -3.5424 -0.1840 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4145 -3.8435 -2.0136 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4050 0.5873 -0.5512 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5183 1.5738 0.1859 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3966 -0.5729 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9760 -0.5744 0.9363 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8795 2.6067 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5020 -0.9386 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8421 -2.7702 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3201 -1.6653 -1.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5701 -3.0592 -1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9960 0.2951 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0621 2.0866 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9505 -0.8474 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6478 3.2171 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2754 2.1452 -1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0918 1.3061 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7014 0.0757 -1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7943 -1.2842 -2.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9869 5.4901 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8648 -3.4970 -2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6147 -4.8003 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3855 2.4745 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1595 -1.4661 2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9698 -3.3808 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
1 12 2 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
2 15 2 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
3 18 2 0 0 0 0
4 24 1 0 0 0 0
5 24 1 0 0 0 0
6 23 1 0 0 0 0
6 25 1 0 0 0 0
7 22 1 0 0 0 0
7 36 1 0 0 0 0
8 26 1 0 0 0 0
10 28 2 0 0 0 0
11 39 1 0 0 0 0
14 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
19 25 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
20 28 1 0 0 0 0
20 30 2 0 0 0 0
21 30 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 31 1 0 0 0 0
23 26 1 0 0 0 0
23 32 1 0 0 0 0
24 25 1 0 0 0 0
25 33 1 0 0 0 0
26 34 1 0 0 0 0
26 35 1 0 0 0 0
27 29 2 0 0 0 0
27 37 1 0 0 0 0
29 30 1 0 0 0 0
29 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
4.2 InChl
InChI=1S/C9H14F2N3O13P3/c10-9(11)6(15)4(25-7(9)14-2-1-5(12)13-8(14)16)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,4,6-7,15H,3H2,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/t4-,6-,7-/m1/s1
4.3 InChlKey
YMOXEIOKAJSRQX-QPPQHZFASA-N
4.4 Canonical SMILES
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)(F)F
4.5 lsomeric SMILES
C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)(F)F
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
