3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
1.6103 -2.3672 -0.0408 P 0 0 1 0 0 0 0 0 0 0 0 0
4.2200 -1.2159 0.6872 P 0 0 2 0 0 0 0 0 0 0 0 0
4.6127 1.3699 -0.6776 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.1349 0.8398 -0.9737 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4334 3.5533 0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6989 2.9366 1.4792 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9831 -0.9452 -0.4908 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1040 1.7476 -0.4925 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8225 -1.9792 0.9542 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5023 -2.9984 0.9547 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0093 -3.2671 -1.1741 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7631 0.1662 -0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8907 -2.0490 -0.5250 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0955 -1.0447 1.8936 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4804 2.4714 -1.0201 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3997 2.0164 0.5771 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4759 0.9620 -1.8351 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3022 0.3235 -0.2662 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5851 -0.4587 -0.2625 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0713 -2.7204 -0.0246 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4630 2.2971 0.7688 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8936 1.8701 1.0208 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0224 1.2293 -0.2020 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3171 1.3640 -0.3473 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5692 -0.0112 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8761 -0.9855 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6915 0.5953 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7193 -2.0125 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1666 -1.6873 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1368 2.3943 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9223 1.0690 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7599 1.6151 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7055 2.1765 -0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1746 -0.4802 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4252 0.2624 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8705 3.4588 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2979 3.2743 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8180 -1.1860 -0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3936 -3.0364 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2884 -3.4329 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0686 -2.5447 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7777 -3.6841 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3324 -2.9021 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7350 3.2740 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0536 2.7286 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
1 11 2 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
2 14 2 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
3 17 2 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 21 1 0 0 0 0
5 36 1 0 0 0 0
6 22 1 0 0 0 0
6 37 1 0 0 0 0
7 25 1 0 0 0 0
8 27 2 0 0 0 0
10 40 1 0 0 0 0
13 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
18 24 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
19 27 1 0 0 0 0
19 29 2 0 0 0 0
20 29 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 30 1 0 0 0 0
22 24 1 0 0 0 0
22 31 1 0 0 0 0
23 25 1 0 0 0 0
23 32 1 0 0 0 0
24 33 1 0 0 0 0
25 34 1 0 0 0 0
25 35 1 0 0 0 0
26 28 2 0 0 0 0
26 38 1 0 0 0 0
28 29 1 0 0 0 0
28 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
4.2 InChl
InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
4.3 InChlKey
PCDQPRRSZKQHHS-XVFCMESISA-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)O
4.5 lsomeric SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)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
