3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
-2.7914 0.9591 -0.0657 Si 0 0 0 0 0 0 0 0 0 0 0 0
-0.4950 -0.4609 2.4629 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0563 -0.5136 0.2834 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1604 -2.0831 0.5577 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0644 -4.1639 -1.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3819 0.9120 2.2829 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1138 1.8506 -1.8839 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4072 -0.1156 0.4248 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2430 1.3781 0.2070 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6608 -0.6565 0.1344 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6306 0.7361 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2259 -2.1101 0.1751 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1115 -0.0877 1.3003 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4334 -0.8266 1.2057 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0163 1.7197 -1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5774 2.1751 1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3190 0.1136 0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2877 2.1018 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8481 -0.1960 -1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3774 -2.8242 -1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3412 0.7333 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4297 -0.2630 -0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2958 0.3580 -1.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3037 1.2637 -1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3228 -0.2105 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7661 -2.6689 0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2094 0.9997 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8349 -1.0404 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0563 1.0222 -2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5336 2.6389 -1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9682 1.9757 -1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9435 1.7440 2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5260 2.4401 1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1248 3.1025 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3899 -0.0331 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8961 -0.8665 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2298 0.7531 1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3593 1.9749 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8582 2.5871 -1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2038 2.7980 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3985 -1.1840 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9182 -0.3524 -1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4235 0.2201 -2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2201 -2.3644 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4262 -2.8363 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7105 -0.9213 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0555 -4.6005 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9230 1.9937 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2852 0.2176 -2.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
3 10 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 20 1 0 0 0 0
5 47 1 0 0 0 0
6 21 2 0 0 0 0
7 24 2 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 21 1 0 0 0 0
9 24 1 0 0 0 0
9 48 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 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
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
22 23 2 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
4.2 InChl
InChI=1S/C15H25FN2O5Si/c1-15(2,3)24(4,5)23-12-9(8-19)22-13(11(12)16)18-7-6-10(20)17-14(18)21/h6-7,9,11-13,19H,8H2,1-5H3,(H,17,20,21)/t9-,11-,12-,13-/m1/s1
4.3 InChlKey
KKWGVZHEXOEALO-OJAKKHQRSA-N
4.4 Canonical SMILES
CC(C)(C)[Si](C)(C)OC1C(OC(C1F)N2C=CC(=O)NC2=O)CO
4.5 lsomeric SMILES
CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[C@H]([C@@H]1F)N2C=CC(=O)NC2=O)CO
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
