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
-2.1989 0.7893 -0.6914 P 0 0 1 0 0 0 0 0 0 0 0 0
1.0270 -0.2743 1.5796 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1118 1.3781 -1.3119 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6914 0.4105 -0.1932 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6182 3.9369 -2.3098 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9793 0.8711 0.7279 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1994 2.1096 -1.4200 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6707 -1.9307 0.5268 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7017 0.2771 0.8730 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1464 -3.2587 -0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7787 -2.3658 -2.0959 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7253 0.3528 0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7864 -0.5256 -1.5170 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6773 -0.8295 0.6985 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4240 0.8297 0.8935 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2353 1.4402 0.1630 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3251 0.4209 -0.2666 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8355 2.0172 -1.1179 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0484 1.7940 1.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0504 3.5223 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3037 -0.8777 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5106 1.4958 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8187 1.5261 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8031 -1.8181 -0.8489 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5003 0.2834 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9402 -2.6676 -1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3317 1.0130 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4652 -2.4921 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0766 1.6986 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9651 0.4719 2.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1005 -3.9566 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4549 1.8434 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3432 0.6165 2.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0881 1.3022 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1250 -5.3110 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6891 -4.0928 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3050 2.1800 0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9976 -0.5530 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2484 1.7626 -2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8603 1.3090 2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3040 2.0785 2.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4285 2.7113 1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7448 3.8160 -0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1014 4.0479 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0179 2.4146 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7375 4.9007 -2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6823 -0.3668 -1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1143 -1.7023 0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3989 2.4372 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9530 -1.6843 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8340 -2.8341 -2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9499 -3.6532 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9127 -2.1970 -1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6191 2.1380 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3897 -0.0639 2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8232 -3.3839 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0351 2.3783 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8364 0.1950 3.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1611 1.4150 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5277 -5.1934 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8067 -5.8814 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8580 -5.8991 -0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8370 -3.1044 1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6508 -4.6145 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -4.6387 1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
1 7 2 0 0 0 0
1 13 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
5 20 1 0 0 0 0
5 46 1 0 0 0 0
6 27 1 0 0 0 0
8 21 2 0 0 0 0
9 25 2 0 0 0 0
10 28 1 0 0 0 0
10 31 1 0 0 0 0
11 28 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 24 1 0 0 0 0
13 47 1 0 0 0 0
14 21 1 0 0 0 0
14 25 1 0 0 0 0
14 48 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 45 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 28 1 0 0 0 0
24 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
27 29 2 0 0 0 0
27 30 1 0 0 0 0
29 32 1 0 0 0 0
29 54 1 0 0 0 0
30 33 2 0 0 0 0
30 55 1 0 0 0 0
31 35 1 0 0 0 0
31 36 1 0 0 0 0
31 56 1 0 0 0 0
32 34 2 0 0 0 0
32 57 1 0 0 0 0
33 34 1 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
36 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-2-(hydroxymethyl)-4-methyloxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate
4.2 InChl
InChI=1S/C22H29FN3O9P/c1-13(2)32-19(29)14(3)25-36(31,34-15-8-6-5-7-9-15)35-18-16(12-27)33-20(22(18,4)23)26-11-10-17(28)24-21(26)30/h5-11,13-14,16,18,20,27H,12H2,1-4H3,(H,25,31)(H,24,28,30)/t14-,16+,18+,20+,22+,36?/m0/s1
4.3 InChlKey
IBMLPFZASPUMOW-IAAJYNJHSA-N
4.4 Canonical SMILES
CC(C)OC(=O)C(C)NP(=O)(OC1C(OC(C1(C)F)N2C=CC(=O)NC2=O)CO)OC3=CC=CC=C3
4.5 lsomeric SMILES
C[C@@H](C(=O)OC(C)C)NP(=O)(O[C@@H]1[C@H](O[C@H]([C@]1(C)F)N2C=CC(=O)NC2=O)CO)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
