3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
-0.5362 2.8860 1.1096 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1533 -0.1036 -0.6748 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7793 2.2440 0.2198 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2901 -2.4329 -0.1487 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0590 2.7523 -1.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7341 1.0206 0.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5945 -3.9325 1.5772 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3252 0.6801 -0.3018 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6595 1.1845 -0.6402 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2946 -0.4259 -0.2640 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3853 1.5380 1.0249 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0919 1.1896 0.8993 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9366 1.0387 -0.3061 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1121 -0.0538 0.0118 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0238 0.9250 2.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -1.3563 0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6781 -0.6063 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3392 1.6004 -0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1114 2.0304 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7041 3.2350 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9417 -1.0253 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4490 -3.6861 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9763 -0.0328 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4307 -4.7274 -0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8112 2.8072 -1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2278 4.2313 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8294 -6.0379 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8441 -4.9421 -1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5773 1.0456 1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7741 1.8037 -1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8497 -0.0165 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9826 -0.1645 2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0681 1.2411 2.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5166 1.2958 3.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4873 -1.5142 1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2549 -1.3420 1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8886 -1.2919 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9114 3.7042 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2252 -2.0265 0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7889 -4.3564 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1940 3.6664 -2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4370 2.0711 -2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6508 2.3486 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6355 5.1214 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0168 3.7880 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4262 4.5526 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7557 -6.7680 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4365 -6.4788 0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1763 -5.8744 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2648 -4.0042 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5123 -5.3060 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8502 -5.6705 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0339 0.2185 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5723 -1.3631 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 12 1 0 0 0 0
3 19 1 0 0 0 0
4 16 1 0 0 0 0
4 22 1 0 0 0 0
5 18 2 0 0 0 0
6 19 2 0 0 0 0
7 22 2 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 18 1 0 0 0 0
9 23 2 0 0 0 0
10 23 1 0 0 0 0
10 53 1 0 0 0 0
10 54 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
19 20 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
4.2 InChl
InChI=1S/C18H26FN3O6/c1-9(2)14(23)26-8-11-13(28-15(24)10(3)4)18(5,19)16(27-11)22-7-6-12(20)21-17(22)25/h6-7,9-11,13,16H,8H2,1-5H3,(H2,20,21,25)/t11-,13-,16-,18-/m1/s1
4.3 InChlKey
MLESJYFEMSJZLZ-MAAOGQSESA-N
4.4 Canonical SMILES
CC(C)C(=O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)(C)F)OC(=O)C(C)C
4.5 lsomeric SMILES
CC(C)C(=O)OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=NC2=O)N)(C)F)OC(=O)C(C)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
