3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
7.4590 0.8446 0.3828 P 0 0 0 0 0 0 0 0 0 0 0 0
-5.1314 -3.2169 0.5020 P 0 0 0 0 0 0 0 0 0 0 0 0
3.5929 -1.0156 0.8535 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2832 0.9754 1.0754 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5512 -2.2337 -1.8425 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3142 -3.7597 -0.4465 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8466 3.3106 -1.6096 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1648 2.9029 -0.2341 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2761 -0.2178 0.6888 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2741 -1.6369 0.8258 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4777 -0.0052 -0.5419 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7847 1.8796 -0.6610 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3706 -3.4942 -0.4991 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8423 -3.2942 -0.4713 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0782 1.4709 1.5979 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0791 -4.1086 1.7081 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6793 0.2168 0.1830 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0992 1.4999 0.3180 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6415 -0.4722 0.2407 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4586 2.4415 0.2042 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1196 3.7614 0.2728 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3356 -1.0883 0.1541 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6581 -1.5894 -1.2455 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8149 -2.5296 -0.9702 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4722 1.9334 0.3712 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0551 2.0388 -1.0292 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5732 -1.7979 0.1329 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5221 1.7541 -0.7856 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4635 0.6850 0.2960 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3385 0.4641 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6391 -0.8539 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3304 -0.7270 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2318 1.8407 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0694 2.4741 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3101 1.4359 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8080 0.1114 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6883 -1.7835 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9866 -0.7720 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4081 -2.7610 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5591 2.8829 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6285 1.2803 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0190 -2.4869 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0657 1.4639 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3149 0.7360 0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3791 -1.4131 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1906 -0.0851 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2061 -0.9591 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4391 -0.8422 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3867 1.5341 0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6924 -0.5323 0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8365 -1.5793 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0815 -4.3194 -0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3388 3.3332 -2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0907 2.6622 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1809 4.1733 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3379 0.3945 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2957 2.6669 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5609 -4.4161 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5111 -4.1739 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
1 15 2 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
2 16 2 0 0 0 0
3 22 1 0 0 0 0
3 27 1 0 0 0 0
4 25 1 0 0 0 0
4 29 1 0 0 0 0
5 23 1 0 0 0 0
5 51 1 0 0 0 0
6 24 1 0 0 0 0
6 52 1 0 0 0 0
7 26 1 0 0 0 0
7 53 1 0 0 0 0
8 28 1 0 0 0 0
8 54 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
11 56 1 0 0 0 0
12 57 1 0 0 0 0
13 58 1 0 0 0 0
14 59 1 0 0 0 0
17 22 1 0 0 0 0
17 30 1 0 0 0 0
17 35 1 0 0 0 0
18 25 1 0 0 0 0
18 34 1 0 0 0 0
18 36 1 0 0 0 0
19 30 1 0 0 0 0
19 36 2 0 0 0 0
20 33 1 0 0 0 0
20 35 2 0 0 0 0
21 34 2 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
24 27 1 0 0 0 0
24 39 1 0 0 0 0
25 26 1 0 0 0 0
25 40 1 0 0 0 0
26 28 1 0 0 0 0
26 41 1 0 0 0 0
27 31 1 0 0 0 0
27 42 1 0 0 0 0
28 29 1 0 0 0 0
28 43 1 0 0 0 0
29 32 1 0 0 0 0
29 44 1 0 0 0 0
30 33 2 0 0 0 0
31 45 1 0 0 0 0
31 46 1 0 0 0 0
32 47 1 0 0 0 0
32 48 1 0 0 0 0
33 34 1 0 0 0 0
35 49 1 0 0 0 0
36 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R)-5-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-iminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
4.2 InChl
InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
4.3 InChlKey
RTQMRTSPTLIIHM-KEOHHSTQSA-N
4.4 Canonical SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CN(C2=N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=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
