3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 1 0 0 0 0 0999 V2000
-1.6381 -1.1419 -1.6153 P 0 0 2 0 0 0 0 0 0 0 0 0
1.1236 4.0520 0.6833 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4397 1.2413 0.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8551 4.0963 -1.9999 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6506 0.4870 -1.6028 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8311 1.3662 2.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4940 -1.4567 -0.5098 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2634 -1.6526 -2.9840 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6339 -1.8887 -0.2808 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9962 0.9252 1.2454 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9230 0.4401 -0.8082 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7078 0.8327 0.4614 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7272 -0.2545 1.0834 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0920 -1.6492 -0.9952 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8709 3.1302 0.0005 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2249 2.8981 -1.3504 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6556 1.7849 0.6868 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0087 2.0781 -0.9527 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2934 3.6535 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5303 1.2149 -2.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7543 0.7016 1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6948 0.0431 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6290 -0.8645 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7577 -1.0632 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4903 -1.1790 0.3229 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3850 -2.2147 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2277 0.1360 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1827 -2.6959 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3065 -2.8285 1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3546 -3.8261 -0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6359 2.2055 1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6239 -4.0913 1.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0372 -5.0891 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7252 3.2120 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9638 2.6187 2.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4520 -5.2216 0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8964 2.3466 -2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4988 1.9199 1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7964 2.7168 -0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6956 3.7695 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3146 4.6473 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9605 3.0038 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2135 0.5253 -2.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8742 1.8427 -2.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3904 3.8570 -2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8878 0.1607 -1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4894 -0.3656 1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5858 -1.4638 -1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 -1.6726 -1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6054 -1.0168 0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2985 -2.3925 0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8623 -3.1701 1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6939 -1.8732 1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5879 2.1526 0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4430 -1.9509 1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7255 -3.7622 -1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0052 -4.1943 2.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1695 -5.9692 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5142 2.9086 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1770 4.2084 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7592 3.2759 1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6161 1.8755 3.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4632 3.5918 2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0553 2.6711 3.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6996 -6.2047 1.3711 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 45 1 0 0 0 0
5 20 1 0 0 0 0
6 21 2 0 0 0 0
7 28 1 0 0 0 0
9 24 2 0 0 0 0
10 27 1 0 0 0 0
10 31 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 47 1 0 0 0 0
14 25 1 0 0 0 0
14 49 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 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 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 48 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 32 1 0 0 0 0
29 55 1 0 0 0 0
30 33 2 0 0 0 0
30 56 1 0 0 0 0
31 34 1 0 0 0 0
31 35 1 0 0 0 0
31 54 1 0 0 0 0
32 36 2 0 0 0 0
32 57 1 0 0 0 0
33 36 1 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
4.2 InChl
InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16-,18-,20-,22-,36-/m1/s1
4.3 InChlKey
TTZHDVOVKQGIBA-KHFYHRBSSA-N
4.4 Canonical SMILES
CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3
4.5 lsomeric SMILES
C[C@H](C(=O)OC(C)C)N[P@@](=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3
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
