3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
0.5297 2.9111 -0.4626 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9083 1.3648 -0.7627 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4710 -1.8161 0.4519 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1554 -0.3387 0.2695 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5154 -2.5303 -0.3075 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4894 -2.0593 -0.3406 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3278 0.3319 -0.0682 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8734 -1.4466 -0.0743 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8996 0.2129 -0.4887 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3369 -0.7052 -0.2866 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1331 0.7505 -0.2400 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9204 -0.5309 0.6877 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1102 0.3215 0.9795 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3238 0.0674 -0.5790 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7816 1.6561 0.3430 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0517 2.5954 1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7823 -1.6436 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3585 1.4937 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0344 -0.9142 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0481 1.6996 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7901 0.5051 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9414 -0.6857 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7228 0.2228 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2331 0.1264 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4282 -0.5762 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0878 -0.2395 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4457 -0.7731 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2187 -0.5649 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3949 0.3824 2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5413 -0.5408 -1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6729 2.1498 -0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1500 2.1360 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7010 2.8855 2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7358 3.5031 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9961 2.3600 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4629 1.7118 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9945 -1.3717 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8338 -1.3006 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8086 0.8310 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6775 0.9349 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1776 0.8250 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3593 0.7250 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3123 -1.1605 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4347 -1.2544 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3657 -1.3605 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5489 -1.4651 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3582 -0.1717 0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 12 1 0 0 0 0
3 17 1 0 0 0 0
4 13 1 0 0 0 0
4 17 1 0 0 0 0
5 17 2 0 0 0 0
6 19 2 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 26 2 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 19 1 0 0 0 0
10 21 2 0 0 0 0
11 21 1 0 0 0 0
11 26 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
20 21 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 25 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 27 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
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
pentyl N-[1-[(3aR,4R,6R,6aR)-6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
4.2 InChl
InChI=1S/C16H20FN3O7/c1-3-4-5-6-24-15(22)19-12-9(17)7-20(14(21)18-12)13-11-10(8(2)25-13)26-16(23)27-11/h7-8,10-11,13H,3-6H2,1-2H3,(H,18,19,21,22)/t8-,10-,11-,13-/m1/s1
4.3 InChlKey
VTAMAYSBXXKQPB-UORFTKCHSA-N
4.4 Canonical SMILES
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2C3C(C(O2)C)OC(=O)O3
4.5 lsomeric SMILES
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@H]2[C@H]3[C@@H]([C@H](O2)C)OC(=O)O3
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
