3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
-1.9332 2.0620 0.9934 P 0 0 1 0 0 0 0 0 0 0 0 0
3.7990 3.1692 -2.1012 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9591 1.8566 -0.1374 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6105 2.8388 -3.5813 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6957 2.7603 0.1965 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2262 0.7076 1.5376 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4026 2.9519 2.1167 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7258 -0.7930 -0.4213 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1156 -0.1196 -1.9261 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4338 -0.0473 -0.3950 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4650 -1.9693 0.0654 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1556 -0.8486 -0.6558 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0631 1.6224 -0.1405 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0207 -3.2616 -0.3167 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9381 -4.5954 0.2036 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8798 -1.9902 -0.8252 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2945 1.8923 -2.1120 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8273 1.9770 -2.4830 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2475 1.4312 -0.6492 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2326 2.5116 -1.1919 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1487 1.0983 -3.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2514 2.2297 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4650 -1.0097 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6173 -0.6724 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1248 -2.1939 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3518 -3.3499 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5127 -2.0346 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2372 0.8816 0.2956 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3600 1.8514 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2388 0.6518 2.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6547 -0.0469 -0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1902 -5.8161 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2391 1.8269 3.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2896 -0.5805 2.8683 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2314 -1.7255 -1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2455 1.7699 4.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2959 -0.6377 3.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7738 0.5376 4.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7303 -1.8889 -1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4924 -3.0468 -1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4343 0.9835 -2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0195 1.9230 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4073 3.5902 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1886 1.0674 -2.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1537 1.5768 -4.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7883 0.0724 -3.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4475 1.1554 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8215 2.7060 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6504 2.9042 -3.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5521 -0.1339 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3355 2.3337 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9835 0.2557 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9371 -4.6182 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6800 2.4238 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2400 1.3167 1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0556 2.5601 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3226 -1.1041 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4181 -2.8445 -0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4216 -5.7708 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8577 -6.6505 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7120 -6.0315 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1144 2.8119 2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0819 -1.4999 2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0864 -1.3439 -2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6226 2.6850 4.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7072 -1.5973 4.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2361 -0.9232 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1569 -2.5896 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9518 -2.2493 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4185 -2.9147 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8645 -3.7916 -1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6035 -3.4445 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5586 0.4932 5.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 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 17 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 18 1 0 0 0 0
4 49 1 0 0 0 0
5 22 1 0 0 0 0
6 30 1 0 0 0 0
8 31 1 0 0 0 0
8 35 1 0 0 0 0
9 31 2 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 24 2 0 0 0 0
11 25 1 0 0 0 0
12 23 2 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 51 1 0 0 0 0
14 26 1 0 0 0 0
14 27 2 0 0 0 0
15 26 1 0 0 0 0
15 32 1 0 0 0 0
15 53 1 0 0 0 0
16 27 1 0 0 0 0
16 57 1 0 0 0 0
16 58 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
24 50 1 0 0 0 0
25 26 2 0 0 0 0
28 29 1 0 0 0 0
28 31 1 0 0 0 0
28 52 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 33 2 0 0 0 0
30 34 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
33 36 1 0 0 0 0
33 62 1 0 0 0 0
34 37 2 0 0 0 0
34 63 1 0 0 0 0
35 39 1 0 0 0 0
35 40 1 0 0 0 0
35 64 1 0 0 0 0
36 38 2 0 0 0 0
36 65 1 0 0 0 0
37 38 1 0 0 0 0
37 66 1 0 0 0 0
38 73 1 0 0 0 0
39 67 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
40 70 1 0 0 0 0
40 71 1 0 0 0 0
40 72 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-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
4.2 InChl
InChI=1S/C24H33FN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-9-7-6-8-10-15)36-11-16-18(33)24(4,25)22(38-16)32-12-28-17-19(27-5)29-23(26)30-20(17)32/h6-10,12-14,16,18,22,33H,11H2,1-5H3,(H,31,35)(H3,26,27,29,30)/t14-,16+,18+,22+,24+,40-/m0/s1
4.3 InChlKey
OISLSHLAXHALQZ-LZEIJKKFSA-N
4.4 Canonical SMILES
CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=NC3=C(N=C(N=C32)N)NC)(C)F)O)OC4=CC=CC=C4
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=NC3=C(N=C(N=C32)N)NC)(C)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
