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
-1.9786 -0.5382 -0.5455 P 0 0 1 0 0 0 0 0 0 0 0 0
3.9675 -3.2885 -1.3207 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9968 -1.1110 -1.1143 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3869 -4.2048 0.6634 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7797 -1.5745 -0.9231 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7721 0.4836 -0.9425 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1500 0.6303 0.2150 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6529 -0.0371 -1.7980 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3313 3.1716 2.5133 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2952 0.0222 0.7862 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3065 -1.3977 -0.7361 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6821 0.0414 0.0036 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0528 1.8211 0.7785 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9422 -1.2887 0.5786 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7811 -2.4296 -0.2708 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4991 -2.8150 0.4392 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4158 -1.0726 -0.8641 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4591 -2.3219 -0.5531 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0335 -2.4876 0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1095 -2.0364 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8967 0.7557 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7454 0.4140 0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9080 1.4323 1.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1499 2.2296 1.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0425 -0.5394 1.1660 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3263 -1.0572 2.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2591 -0.7101 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5570 1.7060 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4309 2.9114 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0791 1.5968 -1.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5209 -0.0451 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1732 4.0077 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5252 2.6931 -2.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5253 1.0401 -1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6908 0.1001 1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6513 3.8985 -1.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4081 -2.3094 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9170 -0.9236 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3271 -3.0301 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9061 -2.1585 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2364 -3.5188 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9530 -1.8762 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1713 -1.3111 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3090 -2.9580 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1099 -4.4674 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8303 -0.1439 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9187 2.3484 0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1552 1.6951 2.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2268 -2.2508 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7872 0.5253 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6632 -2.1003 2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4319 -0.9963 3.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1119 -0.4688 3.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6256 -1.0248 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8006 3.0015 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1436 0.6676 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2725 4.9459 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9024 2.6066 -3.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6899 0.9076 -1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4571 1.0296 -1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4035 2.0308 -0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6605 -0.6897 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6491 0.0448 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6388 1.0534 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1235 4.7515 -2.0986 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-MOLXTFABSA-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
