3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
2.8566 2.2080 0.4260 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7716 1.7219 -0.4939 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5011 -1.0405 -0.7409 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0212 0.7363 1.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6338 -3.3645 0.3998 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2689 1.8856 -2.4577 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4637 -0.5251 1.7475 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5574 0.2410 -0.8605 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4538 0.1100 -0.4900 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6105 1.0320 -1.5065 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9710 0.2552 1.1666 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6430 1.1915 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9874 0.2826 -0.9865 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3776 -0.9893 0.3995 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2414 -2.2667 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5922 -0.2828 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1367 1.1334 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0769 -1.3092 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9811 -0.6364 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7665 1.0978 -1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0640 -0.2485 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7500 2.1884 1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6225 -2.7340 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1094 0.1967 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3398 -0.7204 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2646 3.5656 0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0947 -3.7288 -1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0961 0.0849 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2723 0.5673 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4034 -0.9088 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2122 -2.4443 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8872 -2.2367 2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9689 -0.5928 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7422 1.5959 2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8167 1.4732 -0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2326 1.0785 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7193 -1.0391 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1731 -1.2854 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6103 -1.3056 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1592 1.9095 2.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6614 2.2443 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5298 -2.7860 -0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0160 -3.0274 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7477 -1.5086 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5472 -4.1660 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0260 0.5392 -1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3556 3.5656 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9862 4.3041 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8401 3.8852 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6882 -3.4817 -2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7645 -4.7393 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1871 -3.7358 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 11 1 0 0 0 0
4 34 1 0 0 0 0
5 15 1 0 0 0 0
5 45 1 0 0 0 0
6 20 2 0 0 0 0
7 21 2 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 24 1 0 0 0 0
9 46 1 0 0 0 0
10 20 1 0 0 0 0
10 24 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
16 33 1 0 0 0 0
17 22 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 23 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 25 2 0 0 0 0
19 39 1 0 0 0 0
22 26 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 27 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
25 44 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide
4.2 InChl
InChI=1S/C17H25F2N3O5/c1-3-5-10(6-4-2)14(25)20-12-7-8-22(16(26)21-12)15-17(18,19)13(24)11(9-23)27-15/h7-8,10-11,13,15,23-24H,3-6,9H2,1-2H3,(H,20,21,25,26)/t11-,13-,15-/m1/s1
4.3 InChlKey
MEOYFIHNRBNEPI-UXIGCNINSA-N
4.4 Canonical SMILES
CCCC(CCC)C(=O)NC1=NC(=O)N(C=C1)C2C(C(C(O2)CO)O)(F)F
4.5 lsomeric SMILES
CCCC(CCC)C(=O)NC1=NC(=O)N(C=C1)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F
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
