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
-2.7911 -0.6052 -1.3030 P 0 0 2 0 0 0 0 0 0 0 0 0
3.1741 -3.3384 -1.7217 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4006 -1.0527 -1.1757 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2642 -4.5100 -0.2205 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5471 -1.6284 -1.5469 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2482 -0.0219 -0.1964 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5587 -1.3305 -0.0720 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6504 -0.5208 -2.5394 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6071 1.8990 3.6585 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6208 2.9787 -1.5290 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2114 2.2520 0.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0183 -0.4221 0.3746 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4290 0.9339 1.7229 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1531 0.8168 -0.7318 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9274 -2.7449 -0.5127 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5318 -3.1318 -0.0670 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7706 -1.2500 -0.7733 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6840 -2.2886 -1.0051 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0432 -3.1614 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7068 -2.0034 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2985 0.1462 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9994 -0.1819 1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1389 0.5716 2.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4450 1.2013 2.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2730 1.5847 -1.5996 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0887 2.5917 -2.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2514 2.2925 -0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6087 -0.8038 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4948 0.0746 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7926 -1.1455 1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6521 3.6971 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5648 0.6113 0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8625 -0.6090 2.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1519 5.0941 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8986 3.7348 -1.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7486 0.2696 2.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3684 -2.8713 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4082 -0.9332 -1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6085 -2.7614 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9046 -2.7741 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 -4.2538 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0130 -2.8237 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7161 -1.2179 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1440 -2.9055 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3364 -4.6620 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0382 -0.6315 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3408 1.3523 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3225 0.7351 3.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7873 1.4454 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7230 0.9108 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5751 3.3257 -1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4514 3.1504 -3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8637 2.0982 -2.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9282 3.1816 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3881 0.3588 -1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1051 -1.8290 2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2557 1.2944 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0056 -0.8750 3.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2684 5.0482 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9222 5.6801 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8501 5.6279 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2350 2.7170 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7149 4.2710 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6900 4.2178 -2.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5818 0.6872 2.6205 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 (2S)-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+/m0/s1
4.3 InChlKey
TTZHDVOVKQGIBA-YBSJRAAASA-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
