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
-2.9128 -0.5343 -0.4870 P 0 0 1 0 0 0 0 0 0 0 0 0
2.3150 3.2235 0.8311 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9266 0.6274 0.8070 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2517 3.2262 -1.6474 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8868 0.7136 -0.3046 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8093 0.0547 1.9996 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4136 -0.3378 -2.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2169 -1.8584 -0.3054 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9710 -3.6294 -0.7652 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8252 -0.3934 0.1544 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4723 1.1396 1.1456 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0480 -0.2805 0.5016 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8880 -1.7794 0.6219 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2355 -0.2563 0.4730 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6077 2.1287 0.0625 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5448 2.0006 -1.0099 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3382 0.8965 0.9205 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3666 1.4989 -0.1915 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0235 2.3078 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6593 0.7410 -1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2818 -0.6133 1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5204 -1.0889 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1097 -2.1978 -0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4025 -2.6157 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5098 -0.8488 0.0955 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6590 -2.2121 0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6135 0.0878 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8479 1.2836 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5511 1.1051 1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1225 2.3284 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3316 1.5004 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1088 3.2517 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7315 2.3664 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3540 -0.2821 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8550 1.2540 -1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5222 3.0702 -2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5861 -0.8097 -0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7762 -2.0377 1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6710 -2.8023 -1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3764 0.7337 0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5906 -0.9353 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7923 -0.5484 -2.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6564 -2.1303 1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6028 -2.6884 0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8483 -2.8871 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5570 0.2004 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
1 8 2 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 16 1 0 0 0 0
4 36 1 0 0 0 0
5 20 1 0 0 0 0
6 21 2 0 0 0 0
7 42 1 0 0 0 0
9 24 2 0 0 0 0
10 27 1 0 0 0 0
10 46 1 0 0 0 0
11 27 2 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 21 1 0 0 0 0
13 24 1 0 0 0 0
13 38 1 0 0 0 0
14 25 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
22 23 2 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 41 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
4.2 InChl
InChI=1S/C13H19FN3O9P/c1-6(10(20)21)16-27(23,24)25-5-7-9(19)13(2,14)11(26-7)17-4-3-8(18)15-12(17)22/h3-4,6-7,9,11,19H,5H2,1-2H3,(H,20,21)(H,15,18,22)(H2,16,23,24)/t6-,7+,9+,11+,13+/m0/s1
4.3 InChlKey
UOYKQCZOTUPGRY-UARFSYEXSA-N
4.4 Canonical SMILES
CC(C(=O)O)NP(=O)(O)OCC1C(C(C(O1)N2C=CC(=O)NC2=O)(C)F)O
4.5 lsomeric SMILES
C[C@@H](C(=O)O)NP(=O)(O)OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)F)O
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
