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
-5.1445 -1.3730 0.3113 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.0068 -0.0758 0.1404 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6912 3.0547 0.2991 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9381 3.0546 -1.3408 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7043 -0.8451 -0.2048 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1202 -1.0048 1.8857 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1891 -0.3032 -0.3048 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 -1.8968 -0.8361 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4412 -2.8112 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4037 -0.0939 -0.1575 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6094 -1.4955 -1.4175 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0967 0.6659 1.4018 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2078 -0.3785 0.9139 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0155 2.0111 -0.3810 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4856 2.1889 -0.3174 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2060 0.6796 0.3394 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9667 0.7633 -0.5231 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3486 0.5041 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6700 -0.0671 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4175 -0.9676 -1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3847 -0.9354 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7849 -1.1458 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3623 0.4715 1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3802 1.9876 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7986 2.6004 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3596 0.7912 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9571 0.4837 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0829 1.1712 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3448 0.6662 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3700 3.0812 1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6701 2.6828 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5351 -1.1757 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8808 0.9874 2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1818 -0.4448 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8581 -1.3093 2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1505 -0.4533 -0.1809 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
[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)
4.3 InChlKey
GRSZFWQUAKGDAV-UHFFFAOYSA-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
-
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
