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
1.4263 2.2970 0.1566 P 0 0 1 0 0 0 0 0 0 0 0 0
4.0770 1.2813 -0.6232 P 0 0 2 0 0 0 0 0 0 0 0 0
4.5507 -1.3693 0.5823 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.2089 -1.0469 0.8683 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3713 -3.6888 -0.4321 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8455 0.8296 0.5137 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6557 2.0122 -0.8522 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1490 -2.0066 0.3133 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3022 2.9509 -0.8056 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7891 3.1379 1.3459 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6639 -0.1560 -0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7132 2.0599 0.6425 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9634 1.2146 -1.8319 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4549 -2.5273 0.8484 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3652 -1.9101 -0.7046 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3941 -1.0050 1.7684 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3773 -0.5370 0.1522 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6740 0.1962 0.1593 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2051 2.4546 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4812 -2.3689 -0.9603 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0395 -1.3541 0.0850 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9372 -2.0264 -1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3726 -1.5584 0.2031 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4684 -0.0553 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9753 0.7837 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7594 -0.8417 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8390 1.7957 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2798 1.4380 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1143 -2.3304 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7065 -1.7635 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5475 -2.8646 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0209 -1.2177 -1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7360 -2.4084 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2816 0.4248 -1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3395 -0.2630 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7162 -4.3007 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9225 1.0092 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5335 2.8301 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5044 3.3346 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1990 2.2567 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9307 3.4279 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1265 2.9381 0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7343 -3.3506 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0420 -2.6089 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
1 10 2 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
2 13 2 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
3 16 2 0 0 0 0
4 21 1 0 0 0 0
4 23 1 0 0 0 0
5 20 1 0 0 0 0
5 36 1 0 0 0 0
6 24 1 0 0 0 0
8 26 2 0 0 0 0
9 39 1 0 0 0 0
12 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
17 23 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
18 26 1 0 0 0 0
18 28 2 0 0 0 0
19 28 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 29 1 0 0 0 0
21 24 1 0 0 0 0
21 30 1 0 0 0 0
22 23 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
25 27 2 0 0 0 0
25 37 1 0 0 0 0
27 28 1 0 0 0 0
27 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
4.2 InChl
InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
4.3 InChlKey
RGWHQCVHVJXOKC-SHYZEUOFSA-N
4.4 Canonical SMILES
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
4.5 lsomeric SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=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
