3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-0.5476 3.0466 1.0387 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6352 -0.0292 -0.4557 Si 0 0 0 0 0 0 0 0 0 0 0 0
2.0304 -2.9374 -0.5658 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2011 0.8211 -0.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4085 1.5412 -0.9234 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2873 1.8691 0.4585 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7005 -2.6915 -0.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3555 0.6389 -0.0122 N 1 0 0 0 0 0 0 0 0 0 0 0
4.4922 -0.4008 0.1725 N 1 0 0 0 0 0 0 0 0 0 0 0
-3.7126 -1.5014 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5458 -2.4720 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6121 -1.0246 2.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0461 -2.2587 0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7630 -0.6788 -2.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1265 1.0708 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9499 1.9637 -1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5960 2.5408 -0.7012 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4708 1.7692 0.0096 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8526 1.9698 1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7453 0.7868 0.2234 C 1 0 0 0 0 0 0 0 0 0 0 0
1.8221 -0.6189 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5595 -1.7266 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0111 -1.6781 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5676 -3.3212 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5702 -1.9841 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5934 -2.8856 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6385 -1.8779 2.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6769 -0.4835 2.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4418 -0.3632 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9156 -1.6307 0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0942 -3.1210 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1661 -2.6472 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7829 0.1528 -2.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6779 -1.2607 -2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9062 -1.3130 -2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0611 0.5204 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1325 1.9184 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1047 1.4659 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7351 2.7188 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9254 1.6631 -2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3668 3.4066 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0252 2.6643 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4675 1.0350 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5516 2.4144 2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7515 -0.6941 -0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4910 -0.3148 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 22 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 20 2 0 0 0 0
7 23 2 0 0 0 0
8 18 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 20 1 0 0 0 0
9 23 1 0 0 0 0
9 46 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
M ISO 3 8 15 9 15 20 13
4. 国际命名与标识
4.1 IUPAC Name
1-[(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-fluoro(213C,1,3-15N2)pyrimidine-2,4-dione
4.2 InChl
InChI=1S/C14H23FN2O4SSi/c1-14(2,3)23(4,5)20-7-11-21-10(8-22-11)17-6-9(15)12(18)16-13(17)19/h6,10-11H,7-8H2,1-5H3,(H,16,18,19)/t10-,11+/m0/s1/i13+1,16+1,17+1
4.3 InChlKey
GDOJFNBPPKKOCH-HDIORGBPSA-N
4.4 Canonical SMILES
CC(C)(C)[Si](C)(C)OCC1OC(CS1)N2C=C(C(=O)NC2=O)F
4.5 lsomeric SMILES
CC(C)(C)[Si](C)(C)OC[C@@H]1O[C@@H](CS1)[15N]2C=C(C(=O)[15NH][13C]2=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
