3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
1.2793 2.6556 1.2253 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.0285 1.7830 -0.7643 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3148 -1.6695 0.1616 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3678 -0.0911 -0.6939 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6127 -1.3780 -1.7657 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4338 -2.0599 2.4355 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2918 0.4644 0.4578 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1313 0.3839 0.1142 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7241 -1.0328 -1.0224 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0793 0.5156 -0.5209 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1758 -0.3262 -0.8346 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9318 0.8108 0.1510 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2181 -0.2785 0.3888 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5714 0.4002 0.3840 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4970 0.4483 -0.7333 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2029 1.8448 0.0745 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8573 2.6571 1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5693 1.5545 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1869 -0.4481 -1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4185 -2.4580 1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7184 0.0043 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7328 1.6760 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5982 0.6576 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5123 -3.9016 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4220 -0.5466 -1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5230 0.2058 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7605 -0.5996 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2513 -0.4072 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0280 -0.0017 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9084 -0.0429 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2582 -0.8202 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7055 -0.0731 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0858 0.2656 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6973 -0.0214 -1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9826 2.3630 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4472 3.6327 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7501 2.8188 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1092 2.1632 1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2500 2.2785 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6121 -4.1957 0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5924 -4.5179 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4033 -4.0608 0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5033 -0.4690 -1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1628 -1.6003 -1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1469 0.0306 -2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2373 1.5933 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6451 -1.6361 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8539 -0.6262 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4373 0.2657 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6170 1.2412 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2981 -0.4238 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1263 -1.4306 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9321 0.0415 1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1626 1.0266 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4015 -0.8587 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1691 -1.8460 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1530 -0.3741 0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 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
3 20 1 0 0 0 0
4 14 1 0 0 0 0
4 21 1 0 0 0 0
5 19 2 0 0 0 0
6 20 2 0 0 0 0
7 21 2 0 0 0 0
8 28 1 0 0 0 0
8 30 1 0 0 0 0
9 30 2 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 19 1 0 0 0 0
11 23 2 0 0 0 0
12 23 1 0 0 0 0
12 30 1 0 0 0 0
12 46 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 22 2 0 0 0 0
18 39 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 29 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 31 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
4.2 InChl
InChI=1S/C19H26FN3O8/c1-5-6-7-8-28-19(27)22-16-13(20)9-23(18(26)21-16)17-15(31-12(4)25)14(10(2)29-17)30-11(3)24/h9-10,14-15,17H,5-8H2,1-4H3,(H,21,22,26,27)/t10-,14-,15-,17-/m1/s1
4.3 InChlKey
WMJHGZFQHPCWQZ-GWBBYGMBSA-N
4.4 Canonical SMILES
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2C(C(C(O2)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@H]2[C@@H]([C@@H]([C@H](O2)C)OC(=O)C)OC(=O)C
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
