3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
2.5783 -1.2937 -0.0336 Si 0 0 0 0 0 0 0 0 0 0 0 0
0.4158 0.4324 2.4018 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9402 0.2439 0.2107 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2050 2.0028 0.3902 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5334 4.2163 0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4830 2.2153 -2.0545 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6855 -1.5778 2.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4105 -1.9004 -1.6277 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5306 0.0852 0.4419 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0418 -1.7366 0.2306 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5552 0.4639 0.0559 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1562 1.9345 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2242 0.0237 1.2723 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5102 0.8152 1.1420 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4254 -1.2117 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0008 2.9031 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1711 2.3787 -1.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2987 -2.3888 1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7452 -2.1119 -1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6922 -0.3846 -1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1609 -0.5473 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9927 -2.6343 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0534 -1.1057 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0015 0.5510 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9445 -0.0611 -1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5421 -1.3122 -0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1630 -0.0717 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3504 -1.0564 1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9002 1.1081 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0617 2.8579 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8949 2.7069 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1525 3.4162 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5060 1.7643 -2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6762 -1.9044 2.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2361 -2.5991 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8063 -3.3506 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8137 -1.4752 -2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2085 -3.0752 -1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6871 -2.2979 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3084 0.6392 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7686 -0.3111 -1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2337 -0.8368 -2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2377 -0.4829 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8029 0.4734 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0375 -1.1144 1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8729 -3.2615 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5264 -3.1539 -1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0684 -2.5900 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6051 1.4730 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0784 4.8170 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4679 2.4860 -2.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4315 -2.5949 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2927 0.3345 -2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 13 1 0 0 0 0
3 11 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 16 1 0 0 0 0
5 50 1 0 0 0 0
6 17 1 0 0 0 0
6 51 1 0 0 0 0
7 23 2 0 0 0 0
8 26 2 0 0 0 0
9 14 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 23 1 0 0 0 0
10 26 1 0 0 0 0
10 52 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
24 25 2 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
4.2 InChl
InChI=1S/C16H27FN2O6Si/c1-15(2,3)26(4,5)25-12-11(17)13(24-16(12,8-20)9-21)19-7-6-10(22)18-14(19)23/h6-7,11-13,20-21H,8-9H2,1-5H3,(H,18,22,23)/t11-,12+,13-/m1/s1
4.3 InChlKey
FQCJMRIFHYTBRI-FRRDWIJNSA-N
4.4 Canonical SMILES
CC(C)(C)[Si](C)(C)OC1C(C(OC1(CO)CO)N2C=CC(=O)NC2=O)F
4.5 lsomeric SMILES
CC(C)(C)[Si](C)(C)O[C@H]1[C@H]([C@@H](OC1(CO)CO)N2C=CC(=O)NC2=O)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
