3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
4.1970 -1.8014 -1.2463 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2822 -1.6810 0.6369 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0348 1.7279 -0.1828 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8598 -0.1506 0.5779 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5861 1.7433 1.7979 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2715 1.8743 -2.1287 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2721 -1.8814 -0.0109 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4737 -0.1463 0.4756 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5465 1.0326 0.8980 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5512 0.2935 -0.0304 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7402 0.3728 -0.4528 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9850 -0.4880 -0.4984 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0572 -0.2849 0.6602 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4225 -1.8768 -0.2279 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9463 -2.5890 -1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1706 -1.0533 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1777 0.9220 1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8168 2.3713 -1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9697 -0.9351 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4809 -0.9475 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1948 0.1718 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0456 3.7930 -0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7892 -0.4672 1.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1956 0.3059 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5380 -0.4258 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2277 0.1142 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0804 -2.5564 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2619 -1.9727 -2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4057 -3.5058 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7959 -2.8532 -2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6260 -1.8601 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0889 4.3166 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5693 3.8177 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6645 4.2951 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1086 0.5651 1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2054 -0.5495 2.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6787 -1.0966 1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0714 1.0494 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0747 -0.3618 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 11 1 0 0 0 0
3 18 1 0 0 0 0
4 12 1 0 0 0 0
4 19 1 0 0 0 0
5 17 2 0 0 0 0
6 18 2 0 0 0 0
7 19 2 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 17 1 0 0 0 0
9 21 2 0 0 0 0
10 21 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 20 2 0 0 0 0
16 31 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
4.2 InChl
InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1
4.3 InChlKey
NWJBWNIUGNXJGO-RPULLILYSA-N
4.4 Canonical SMILES
CC1C(C(C(O1)N2C=C(C(=NC2=O)N)F)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=NC2=O)N)F)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
