3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
-2.3277 2.3103 -0.8444 P 0 0 1 0 0 0 0 0 0 0 0 0
3.4203 -1.7336 -2.0553 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2957 -0.1404 -3.5372 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5201 1.1496 -1.4186 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9772 -1.4347 -3.8452 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1606 1.9004 -1.9043 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5331 2.1669 0.5622 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1987 0.1236 0.0730 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7921 3.7228 -1.0962 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5280 -1.2859 0.4206 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8157 -1.0169 0.3489 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9014 -0.0828 -0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4819 1.1182 -0.8973 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2028 -0.7410 1.9202 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1764 -1.6280 3.8091 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2748 -0.8821 -2.5805 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7169 0.5215 -2.4345 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7468 -0.6220 -2.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7772 0.4522 -1.3287 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7436 0.5498 -2.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7532 -0.4789 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1586 -0.2172 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7746 -0.9859 1.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1104 -1.1097 2.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3332 0.9192 0.2660 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5933 1.7633 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6819 -0.5551 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5050 2.9682 0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0607 4.0123 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0990 2.7404 2.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6992 -2.7048 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9876 4.8285 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1472 3.5567 2.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3501 -3.3577 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5915 4.6007 1.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6933 -3.7309 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7524 -3.5910 1.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4390 -4.3376 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4980 -4.1976 1.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1587 -4.5709 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8963 -1.5638 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8458 1.1039 -3.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5804 1.1720 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8978 0.0393 -1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3668 0.0618 -2.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4628 -2.2740 -3.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7971 -0.3792 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8827 -1.2937 2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0192 1.0166 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8218 1.1796 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3511 2.8303 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2533 1.6125 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1663 1.5029 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 -1.7307 4.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3468 -1.9239 4.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4734 4.2203 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2421 1.9275 2.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2458 -3.0611 -0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2895 -2.9582 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3385 5.6376 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6184 3.3782 3.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4090 5.2348 2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1465 -3.5503 -1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2524 -3.3018 2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0738 -4.6251 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0311 -4.3769 2.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1364 -5.0409 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 9 2 0 0 0 0
1 13 1 0 0 0 0
2 18 1 0 0 0 0
3 18 1 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
5 16 1 0 0 0 0
5 46 1 0 0 0 0
6 20 1 0 0 0 0
7 28 1 0 0 0 0
8 22 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 19 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 25 1 0 0 0 0
13 49 1 0 0 0 0
14 22 1 0 0 0 0
14 24 2 0 0 0 0
15 24 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 2 0 0 0 0
21 47 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 56 1 0 0 0 0
30 33 2 0 0 0 0
30 57 1 0 0 0 0
31 34 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 35 2 0 0 0 0
32 60 1 0 0 0 0
33 35 1 0 0 0 0
33 61 1 0 0 0 0
34 36 2 0 0 0 0
34 37 1 0 0 0 0
35 62 1 0 0 0 0
36 38 1 0 0 0 0
36 63 1 0 0 0 0
37 39 2 0 0 0 0
37 64 1 0 0 0 0
38 40 2 0 0 0 0
38 65 1 0 0 0 0
39 40 1 0 0 0 0
39 66 1 0 0 0 0
40 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
4.2 InChl
InChI=1S/C25H27F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34)/t16-,19+,21+,23+,40?/m0/s1
4.3 InChlKey
NHTKGYOMICWFQZ-KKQYNPQSSA-N
4.4 Canonical SMILES
CC(C(=O)OCC1=CC=CC=C1)NP(=O)(OCC2C(C(C(O2)N3C=CC(=NC3=O)N)(F)F)O)OC4=CC=CC=C4
4.5 lsomeric SMILES
C[C@@H](C(=O)OCC1=CC=CC=C1)NP(=O)(OC[C@@H]2[C@H](C([C@@H](O2)N3C=CC(=NC3=O)N)(F)F)O)OC4=CC=CC=C4
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
