3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
4.4531 1.6449 0.0536 P 0 0 0 0 0 0 0 0 0 0 0 0
1.0509 -0.7974 1.0863 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7304 -2.8850 -1.2479 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3109 -3.7346 0.3905 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5140 0.4561 0.6250 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6082 0.8416 -0.7436 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5677 2.2971 -1.1320 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6268 2.7204 -0.3897 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9518 2.6113 1.0880 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0994 -0.0463 0.2090 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7355 2.0492 -0.2489 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2587 -1.1202 0.4528 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0260 0.4747 0.1081 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2293 -1.9413 -0.8157 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5442 -2.5766 -0.4099 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1803 -1.2176 0.4629 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1570 -1.5044 0.4820 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0020 -0.4988 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4630 -0.0521 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7089 1.2399 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8225 1.2457 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2187 1.5931 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5187 -0.7998 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3933 -1.2221 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1632 -2.8754 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7194 -1.8662 1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7441 -1.9289 1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3987 0.0243 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8306 -1.0087 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3440 -3.3717 -1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1787 -4.0847 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3314 1.5269 -0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3114 -1.5455 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0341 0.5990 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3660 1.3428 -1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9045 3.0954 -1.5918 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 1 0 0 0 0
1 9 2 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 14 1 0 0 0 0
3 30 1 0 0 0 0
4 15 1 0 0 0 0
4 31 1 0 0 0 0
5 18 1 0 0 0 0
6 35 1 0 0 0 0
7 36 1 0 0 0 0
8 22 2 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 20 2 0 0 0 0
11 21 1 0 0 0 0
12 19 1 0 0 0 0
12 23 2 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 21 2 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
23 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
4.2 InChl
InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
4.3 InChlKey
GRSZFWQUAKGDAV-KQYNXXCUSA-N
4.4 Canonical SMILES
C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O
4.5 lsomeric SMILES
C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
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
