3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
4.4798 1.6292 0.0623 P 0 0 0 0 0 0 0 0 0 0 0 0
1.0170 -0.7489 1.0535 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7355 -2.8912 -1.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2625 -3.7185 0.4059 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5092 0.4657 0.6332 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6381 2.2634 -1.1644 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6477 0.7934 -0.6808 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9595 2.6141 1.0880 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0832 -0.0675 0.1845 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7183 2.0201 -0.2812 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2595 -1.1090 0.4687 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0643 0.4999 0.1363 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6558 2.7958 -0.4014 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2271 -1.9392 -0.8354 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5341 -2.5673 -0.3934 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1975 -1.2041 0.4267 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1325 -1.4814 0.4954 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0125 -0.5046 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4498 -0.0704 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6922 1.2116 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8231 1.2319 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1874 1.5024 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5533 -0.7255 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3998 -1.2418 -1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1695 -2.8804 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7131 -1.8615 1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6894 -1.8970 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4371 0.0070 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8491 -1.0358 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8430 -3.5351 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1174 -4.0681 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3468 1.4979 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2836 -1.5038 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0036 3.5455 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6519 2.9671 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9986 3.0463 -1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4224 1.2765 -1.0394 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 8 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 36 1 0 0 0 0
7 37 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 20 2 0 0 0 0
10 21 1 0 0 0 0
11 19 2 0 0 0 0
11 23 1 0 0 0 0
12 22 1 0 0 0 0
12 23 2 0 0 0 0
13 22 1 0 0 0 0
13 34 1 0 0 0 0
13 35 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 1 0 0 0 0
20 32 1 0 0 0 0
21 22 2 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)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
4.2 InChl
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
4.3 InChlKey
UDMBCSSLTHHNCD-KQYNXXCUSA-N
4.4 Canonical SMILES
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
4.5 lsomeric SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 蘑菇 |
Mushroom Equivalent plant: Agaricus bisporus |
Agaricus campestris |
7. 相关靶点
8. 相关疾病
