3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-4.7091 1.4068 0.3085 P 0 0 1 0 0 0 0 0 0 0 0 0
-4.6786 -1.5128 0.6717 P 0 0 2 0 0 0 0 0 0 0 0 0
-0.0487 3.2591 0.7597 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8091 -3.1895 -1.9511 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6198 4.3569 -2.0271 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0137 2.2416 -2.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4894 2.3930 -0.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4019 -3.1804 0.0355 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6276 -1.9319 1.4073 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4108 -2.5052 0.5201 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4557 -3.1051 -2.6758 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0653 -0.0753 0.2590 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9333 1.6608 1.8905 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9464 1.5685 -0.5262 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8779 -1.3775 2.2713 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9102 -1.9081 -0.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4793 -2.3237 -0.5005 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8465 1.8507 0.5258 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4936 0.2464 1.9320 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9596 2.3138 -0.5792 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7449 0.8965 0.2928 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3751 -0.7208 2.0175 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9874 3.1165 -1.4233 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2268 2.2123 -1.3466 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3042 3.3610 0.0488 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9658 2.7984 -0.1533 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6063 -1.8609 -0.0023 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3843 -3.0036 -0.6428 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7709 -2.0676 -0.5946 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2680 2.3343 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4018 -2.4131 -2.0303 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8698 -2.7179 -0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1814 1.6679 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4799 0.9750 1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5634 0.6690 1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9007 0.2859 1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7672 -3.1792 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2295 1.8583 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2883 -4.4002 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8015 2.6903 -2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0869 1.1796 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7021 4.3702 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5824 3.6617 -0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0038 -0.8890 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2458 -3.9293 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3896 -1.1691 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8516 1.3235 0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4475 2.5485 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1721 -1.5008 -2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3839 -3.5655 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0407 -1.8482 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4088 4.9254 -2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7955 1.6853 -2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4670 0.9045 1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5550 -1.8597 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3420 -2.9742 -3.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9334 2.3253 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9371 -5.2979 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9610 -4.4004 1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3818 -4.3905 0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7109 1.2552 2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3505 -0.9831 1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7460 -1.1811 2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1174 -1.0903 2.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
1 14 2 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
2 16 2 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 28 1 0 0 0 0
4 31 1 0 0 0 0
5 23 1 0 0 0 0
5 52 1 0 0 0 0
6 24 1 0 0 0 0
6 53 1 0 0 0 0
7 30 1 0 0 0 0
8 29 1 0 0 0 0
8 37 1 0 0 0 0
9 27 1 0 0 0 0
9 55 1 0 0 0 0
10 32 1 0 0 0 0
11 31 1 0 0 0 0
11 56 1 0 0 0 0
13 61 1 0 0 0 0
15 64 1 0 0 0 0
17 37 2 0 0 0 0
18 26 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 34 2 0 0 0 0
19 35 1 0 0 0 0
20 33 1 0 0 0 0
20 38 2 0 0 0 0
21 36 2 0 0 0 0
21 38 1 0 0 0 0
22 36 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 30 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 44 1 0 0 0 0
28 32 1 0 0 0 0
28 45 1 0 0 0 0
29 31 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
33 35 2 0 0 0 0
34 54 1 0 0 0 0
35 36 1 0 0 0 0
37 39 1 0 0 0 0
38 57 1 0 0 0 0
39 58 1 0 0 0 0
39 59 1 0 0 0 0
39 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl] acetate
4.2 InChl
InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/t7-,8-,10-,11-,12-,13-,16-,17+/m1/s1
4.3 InChlKey
BFNOPXRXIQJDHO-DLFWLGJNSA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1[C@@H]([C@H](O[C@@H]1O)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)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
