3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
-0.1582 2.6661 0.1403 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4057 0.7079 -1.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4142 -1.9541 1.3592 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5919 -1.0743 -0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7627 -2.3996 -0.6086 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8465 0.3905 0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5417 -1.4756 -0.2962 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3618 -0.1811 -0.3387 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0516 -0.9265 -0.3363 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6211 0.6449 -0.0527 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4231 -0.6092 0.9263 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8250 -0.0959 0.6743 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7722 -0.4288 -0.4342 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5726 1.0694 -0.2727 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2783 2.3782 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9259 1.1261 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4032 -1.2332 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6348 1.4252 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3008 0.3042 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5384 -0.3559 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2464 0.4572 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7620 0.5343 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0201 -0.4280 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0482 -0.2765 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6560 -0.2654 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9361 0.0035 1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3648 0.1651 1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9450 -1.3006 -1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3969 1.2184 -0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9471 3.1425 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1743 2.7438 0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4879 2.2717 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4855 -2.2367 1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4677 -0.6883 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6563 1.9171 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6224 -0.8713 -0.8775 H 1 0 0 0 0 0 0 0 0 0 0 0
7.5072 -1.1290 0.8645 H 1 0 0 0 0 0 0 0 0 0 0 0
6.2563 1.2230 -0.6618 H 1 0 0 0 0 0 0 0 0 0 0 0
6.1675 1.0026 1.0727 H 1 0 0 0 0 0 0 0 0 0 0 0
8.8128 1.2943 -0.4858 H 1 0 0 0 0 0 0 0 0 0 0 0
8.6743 1.0637 1.2585 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0569 -0.9386 -1.0174 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9787 -1.1748 0.7535 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8709 1.6202 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0427 -1.0236 1.1003 H 1 0 0 0 0 0 0 0 0 0 0 0
10.1828 -0.7955 -0.6541 H 1 0 0 0 0 0 0 0 0 0 0 0
10.9103 0.3799 0.4545 H 1 0 0 0 0 0 0 0 0 0 0 0
1 18 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 33 1 0 0 0 0
4 12 1 0 0 0 0
4 34 1 0 0 0 0
5 17 2 0 0 0 0
6 23 1 0 0 0 0
6 25 1 0 0 0 0
7 25 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 19 2 0 0 0 0
10 19 1 0 0 0 0
10 25 1 0 0 0 0
10 44 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
18 19 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
M ISO 8 36 2 37 2 38 2 39 2 40 2 41 2 42 2 43 2
M ISO 3 45 2 46 2 47 2
4. 国际命名与标识
4.1 IUPAC Name
1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
4.2 InChl
InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1/i1D3,3D2,4D2,5D2,6D2
4.3 InChlKey
GAGWJHPBXLXJQN-XSFNBKHLSA-N
4.4 Canonical SMILES
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2C(C(C(O2)C)O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])OC(=O)NC1=NC(=O)N(C=C1F)[C@H]2[C@@H]([C@@H]([C@H](O2)C)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
