3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
-3.9809 -0.5752 3.2319 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1138 0.3040 2.8327 P 0 0 1 0 0 0 0 0 0 0 0 0
1.6053 -1.2007 1.2670 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2875 -0.5689 1.7379 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3864 3.9695 -0.0221 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4127 -2.7900 0.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3436 1.7197 2.0665 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8519 3.1003 -1.6275 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8867 -1.6508 3.7213 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3342 0.4702 4.1118 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5931 -2.5669 -2.4743 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4549 -0.7012 0.5891 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2692 -5.3435 -2.3270 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2559 -0.7412 -1.6047 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6916 0.7926 -0.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7294 -2.7878 -0.4449 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5449 3.3135 -1.3703 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4235 -3.9498 -2.3988 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5915 3.2816 -2.2537 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0825 2.8131 0.9452 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4853 2.5167 1.2531 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0456 2.7133 -0.5508 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5328 -1.7074 2.1519 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2694 -2.6198 0.9728 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8699 -1.2357 2.5098 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8541 -1.8915 0.2555 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5669 3.2600 0.4055 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9869 2.3725 -0.7588 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6838 2.1209 -1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0448 3.4469 -1.2927 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5956 -2.1745 3.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2101 2.4641 1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5107 -3.0610 -1.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7905 -3.3859 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3968 3.0306 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3162 -3.7432 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3094 3.4549 -2.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6605 3.0158 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6523 -4.2311 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4940 -4.5699 -1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0150 -0.1740 1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7290 2.7466 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1962 2.5636 1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8839 -0.1222 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5924 -0.2551 -2.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3883 -0.4067 -3.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8016 -1.0164 -3.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0572 -2.2031 2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0886 -3.5960 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8921 -0.2148 2.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4592 -1.1441 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3432 3.9960 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4953 1.4495 -0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8015 1.8761 -2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1366 1.3047 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2281 4.1769 -2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7046 -3.1850 3.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0559 -2.2367 4.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9123 3.1374 2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3616 1.7989 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9266 -3.1498 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6731 3.2766 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8407 -4.7261 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6779 -3.4230 1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1743 -3.8239 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8780 3.6815 -3.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3246 -2.2586 4.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2854 -4.1606 -3.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4690 -4.6778 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0047 -0.6161 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1080 0.9156 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0373 2.3729 2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8051 2.5152 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2301 2.8842 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8302 0.8156 -2.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0811 -1.4559 -3.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6024 -0.0344 -4.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5316 0.1438 -3.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6006 -2.0929 -3.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0778 -0.6823 -4.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6647 -0.8776 -2.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 41 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 10 2 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 23 1 0 0 0 0
5 27 1 0 0 0 0
5 30 1 0 0 0 0
6 24 1 0 0 0 0
6 36 1 0 0 0 0
7 32 1 0 0 0 0
8 28 1 0 0 0 0
8 62 1 0 0 0 0
9 31 1 0 0 0 0
9 67 1 0 0 0 0
11 33 2 0 0 0 0
12 41 1 0 0 0 0
12 44 1 0 0 0 0
13 40 2 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 44 2 0 0 0 0
16 26 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 30 1 0 0 0 0
17 35 1 0 0 0 0
17 37 1 0 0 0 0
18 33 1 0 0 0 0
18 40 1 0 0 0 0
18 68 1 0 0 0 0
19 37 2 0 0 0 0
19 38 1 0 0 0 0
20 35 2 0 0 0 0
20 43 1 0 0 0 0
21 42 1 0 0 0 0
21 43 2 0 0 0 0
22 42 1 0 0 0 0
22 73 1 0 0 0 0
22 74 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 31 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 32 1 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
28 53 1 0 0 0 0
29 30 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
34 39 2 0 0 0 0
34 61 1 0 0 0 0
35 38 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
37 66 1 0 0 0 0
38 42 2 0 0 0 0
39 40 1 0 0 0 0
39 69 1 0 0 0 0
41 70 1 0 0 0 0
41 71 1 0 0 0 0
43 72 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
45 75 1 0 0 0 0
46 76 1 0 0 0 0
46 77 1 0 0 0 0
46 78 1 0 0 0 0
47 79 1 0 0 0 0
47 80 1 0 0 0 0
47 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate
4.2 InChl
InChI=1S/C25H34N7O13PS/c1-12(2)42-25(37)40-11-47-46(38,45-19-14(7-33)44-23(20(19)39-3)31-5-4-16(35)30-24(31)36)41-8-15-13(34)6-17(43-15)32-10-29-18-21(26)27-9-28-22(18)32/h4-5,9-10,12-15,17,19-20,23,33-34H,6-8,11H2,1-3H3,(H2,26,27,28)(H,30,35,36)/t13-,14+,15+,17+,19+,20+,23+,46?/m0/s1
4.3 InChlKey
CJCYTUJOSMYXLE-JDLSZIHUSA-N
4.4 Canonical SMILES
CC(C)OC(=O)OCSP(=O)(OCC1C(CC(O1)N2C=NC3=C(N=CN=C32)N)O)OC4C(OC(C4OC)N5C=CC(=O)NC5=O)CO
4.5 lsomeric SMILES
CC(C)OC(=O)OCSP(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O[C@@H]4[C@H](O[C@H]([C@@H]4OC)N5C=CC(=O)NC5=O)CO
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
