3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
5.0243 1.3558 0.6241 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5648 -0.4008 -1.2339 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9395 -0.9395 2.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3799 -3.0417 -1.8004 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4788 3.0524 -0.7325 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4938 -1.2815 0.9372 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6725 0.7572 -0.5296 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4638 1.8843 -0.5683 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3874 0.6195 -0.3957 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7786 0.8137 0.7942 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9371 -0.6658 1.0812 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1081 0.7976 -0.5759 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3174 -1.1884 -0.2942 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0884 1.6118 1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9983 -2.6598 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0109 -0.4585 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9198 1.9604 -0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3176 -0.5602 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0229 0.7265 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0404 -0.3858 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5231 -0.3593 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2928 -0.8984 1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1458 0.2062 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6851 -0.8719 1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5379 0.2327 -0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3076 -0.3064 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9975 -1.0982 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4399 1.6499 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3803 -1.0174 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0963 1.2196 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6885 1.5964 2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9926 2.6623 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9382 -2.8903 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5624 -3.2714 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0210 -1.9053 2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5878 -1.3647 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1836 -3.9897 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7729 -1.5377 -0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9159 1.4402 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8258 -1.3390 2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5811 0.6127 -1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2845 -1.2908 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0233 0.6677 -1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3916 -0.2868 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 11 1 0 0 0 0
3 35 1 0 0 0 0
4 15 1 0 0 0 0
4 37 1 0 0 0 0
5 17 2 0 0 0 0
6 20 2 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 17 1 0 0 0 0
8 19 2 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 39 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
4.2 InChl
InChI=1S/C17H18FN3O5/c1-17(18)13(23)11(9-22)26-15(17)21-8-7-12(20-16(21)25)19-14(24)10-5-3-2-4-6-10/h2-8,11,13,15,22-23H,9H2,1H3,(H,19,20,24,25)/t11-,13-,15-,17-/m1/s1
4.3 InChlKey
FHQBHYHWKPVUEZ-WBMRYOJMSA-N
4.4 Canonical SMILES
CC1(C(C(OC1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)CO)O)F
4.5 lsomeric SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)CO)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
