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
-2.0849 2.1417 0.7877 P 0 0 1 0 0 0 0 0 0 0 0 0
4.3210 2.4865 -0.7510 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8747 1.3405 0.4194 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5151 3.0418 -2.6756 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5965 2.7016 0.4332 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8449 -1.4874 0.4989 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7599 0.5883 1.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6514 2.8747 1.9777 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7519 -4.5790 -0.9567 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3540 -1.0573 -0.8197 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6677 -0.1503 -2.1021 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7642 -0.7111 -0.2268 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 -3.0255 -0.2263 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9731 2.1831 -0.6140 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5997 1.4167 -1.2093 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3142 1.9350 -1.8217 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0844 0.6684 0.0161 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5356 2.3230 -0.5756 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4985 0.6431 -2.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0323 2.3403 -0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7201 -1.7163 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5160 -1.0542 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1328 -2.3066 -0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0725 -3.4162 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1069 1.2811 -0.7483 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1519 1.9012 -1.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6021 -0.0303 -1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0460 0.1395 2.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5302 1.0495 3.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8344 -1.2279 2.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9891 -2.3663 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1973 0.5921 4.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1070 -1.6853 3.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2866 -3.3742 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7455 -2.6851 -2.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4089 -0.7753 4.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8103 1.1517 -2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7969 0.7455 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8577 3.2982 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3899 0.2825 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8518 1.2973 -2.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9889 -0.2087 -2.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2391 3.0860 -1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3506 1.3740 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6415 3.3507 -2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8061 -0.2727 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9743 -3.7645 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1497 -2.5370 -1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2142 3.1139 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5526 1.1083 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7474 2.0940 -2.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0050 1.2244 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5289 2.8459 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9105 -2.4181 -1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6406 2.1218 3.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2335 -1.9408 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6047 1.3004 4.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0589 -2.7500 3.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3497 -3.3615 0.0953 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.0120 -4.3891 -0.4721 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7333 -3.1183 0.7408 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.8275 -2.6224 -2.3894 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5036 -3.6880 -2.9148 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5026 -1.9633 -3.3365 H 1 0 0 0 0 0 0 0 0 0 0 0
0.9770 -1.1314 5.2514 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
M ISO 6 59 2 60 2 61 2 62 2 63 2 64 2
4. 国际命名与标识
4.1 IUPAC Name
1,1,1,3,3,3-hexadeuteriopropan-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/i1D3,2D3
4.3 InChlKey
TTZHDVOVKQGIBA-FMYNZQRGSA-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
[2H]C([2H])([2H])C(C([2H])([2H])[2H])OC(=O)[C@H](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
