3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
-3.3103 -2.0007 2.2999 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.6991 3.4014 1.1206 P 0 0 2 0 0 0 0 0 0 0 0 0
-3.8818 2.7268 -1.4878 P 0 0 1 0 0 0 0 0 0 0 0 0
1.3295 0.4901 1.5634 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1945 -1.8342 -2.5399 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5726 2.7494 3.2120 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5103 1.4232 4.4037 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8472 -2.6654 0.8958 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7585 -2.4981 -1.0289 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3105 0.1495 1.3687 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6290 2.5314 1.9664 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0830 1.2623 -2.1463 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8984 -0.6291 -1.2429 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0120 2.4554 -0.1523 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 -1.6300 3.0267 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8444 -3.2710 3.1463 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8118 4.5923 0.4792 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2872 -0.8687 2.1715 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2292 2.1232 -3.0434 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8317 3.4694 -2.4694 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9142 3.8530 1.8768 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1530 3.4893 -1.2501 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3130 1.1851 0.4673 N 0 0 3 0 0 0 0 0 0 0 0 0
-0.4157 -2.5733 -1.1544 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7126 -1.9181 -1.2586 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1377 -4.7186 -0.0494 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1167 3.2115 -3.8080 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2126 -5.1724 0.4266 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9594 -3.6429 -0.1533 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6497 1.0361 1.7377 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4672 2.3884 2.4082 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2114 2.1715 3.2257 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3818 1.2871 2.3060 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6045 -1.8164 -0.2075 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8739 -1.3834 -0.9140 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8662 -2.5364 -1.3257 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3633 -1.0155 -2.3036 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7858 1.1014 0.4448 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2792 0.7222 -0.9640 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4596 2.0744 1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6454 1.6528 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7015 1.6460 -2.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9562 0.4469 -2.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2374 1.8996 -1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3160 -3.5715 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4674 -1.6032 -1.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4216 2.4069 -2.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6327 -3.1458 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5991 -3.9955 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8877 -5.4566 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1855 0.3415 2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3042 3.1873 1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7250 3.1022 3.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2544 0.6008 2.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0367 -0.9375 0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4136 -0.5853 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2001 -3.5753 -1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1055 -1.2537 -3.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1873 2.0841 0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3747 0.7449 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0975 2.9223 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7445 1.4296 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5870 1.8201 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2371 2.6024 -2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8612 1.1914 -3.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6002 0.6617 -3.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1285 0.6792 -1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3334 3.5618 3.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6731 1.2798 4.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5413 -2.1976 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2803 0.1828 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1539 -0.6886 -2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2537 -0.8590 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6492 3.6155 -4.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0941 3.4586 -3.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9367 -1.1390 3.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2714 -3.1162 4.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6143 -6.4062 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0777 4.3767 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6508 4.4240 -2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6428 -4.2766 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2500 -2.7639 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
1 18 2 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
2 21 2 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
3 20 1 0 0 0 0
3 22 2 0 0 0 0
4 30 1 0 0 0 0
4 33 1 0 0 0 0
5 36 1 0 0 0 0
5 37 1 0 0 0 0
6 31 1 0 0 0 0
6 68 1 0 0 0 0
7 32 1 0 0 0 0
7 69 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 70 1 0 0 0 0
10 38 1 0 0 0 0
10 71 1 0 0 0 0
11 40 1 0 0 0 0
12 43 1 0 0 0 0
13 39 1 0 0 0 0
13 73 1 0 0 0 0
15 76 1 0 0 0 0
16 77 1 0 0 0 0
17 79 1 0 0 0 0
19 47 2 0 0 0 0
20 80 1 0 0 0 0
23 30 1 0 0 0 0
23 38 1 0 0 0 0
23 41 1 0 0 0 0
24 36 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 46 2 0 0 0 0
25 48 1 0 0 0 0
26 45 2 0 0 0 0
26 50 1 0 0 0 0
27 47 1 0 0 0 0
27 74 1 0 0 0 0
27 75 1 0 0 0 0
28 49 1 0 0 0 0
28 50 2 0 0 0 0
29 49 1 0 0 0 0
29 81 1 0 0 0 0
29 82 1 0 0 0 0
30 31 1 0 0 0 0
30 51 1 0 0 0 0
31 32 1 0 0 0 0
31 52 1 0 0 0 0
32 33 1 0 0 0 0
32 53 1 0 0 0 0
33 40 1 0 0 0 0
33 54 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
34 55 1 0 0 0 0
35 37 1 0 0 0 0
35 56 1 0 0 0 0
36 57 1 0 0 0 0
37 43 1 0 0 0 0
37 58 1 0 0 0 0
38 39 1 0 0 0 0
38 59 1 0 0 0 0
39 42 1 0 0 0 0
39 60 1 0 0 0 0
40 61 1 0 0 0 0
40 62 1 0 0 0 0
41 44 2 0 0 0 0
41 63 1 0 0 0 0
42 44 1 0 0 0 0
42 64 1 0 0 0 0
42 65 1 0 0 0 0
43 66 1 0 0 0 0
43 67 1 0 0 0 0
44 47 1 0 0 0 0
45 48 1 0 0 0 0
46 72 1 0 0 0 0
48 49 2 0 0 0 0
50 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[(2S,3S)-5-carbamoyl-2,3-dihydroxy-3,4-dihydro-2H-pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
4.2 InChl
InChI=1S/C21H32N7O19P3/c22-16-11-18(25-5-24-16)28(6-26-11)21-15(46-48(35,36)37)13(31)10(45-21)4-43-50(40,41)47-49(38,39)42-3-9-12(30)14(32)20(44-9)27-2-7(17(23)33)1-8(29)19(27)34/h2,5-6,8-10,12-15,19-21,29-32,34H,1,3-4H2,(H2,23,33)(H,38,39)(H,40,41)(H2,22,24,25)(H2,35,36,37)/t8-,9+,10+,12+,13+,14+,15+,19-,20+,21+/m0/s1
4.3 InChlKey
LRAVAOPKUBJONV-IVCJQJMGSA-N
4.4 Canonical SMILES
C1[C@@H]([C@@H](N(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)O)O
4.5 lsomeric SMILES
-
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
