3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
1.6339 -0.9310 -1.0116 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7591 1.2220 0.9269 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9681 2.2558 -0.8495 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8245 -2.7131 -1.0461 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4946 -0.2925 -0.1772 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8373 -1.5126 1.1216 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1312 1.1946 -1.1836 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3825 0.7180 -0.3709 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8349 -1.0127 1.2188 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6277 0.4361 0.6194 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4844 1.2317 0.0180 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7379 0.1826 -0.8079 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9179 -0.5839 -0.4680 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6141 -1.8323 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7578 0.1911 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5957 -1.3153 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5742 -0.5779 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4411 2.2383 1.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9340 -0.2841 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4666 1.3851 -1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2775 -0.0844 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8623 1.7161 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4598 0.5558 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5105 -0.1448 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0045 -2.3594 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5841 -1.5930 0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1931 2.7017 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2616 -1.8780 1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9309 1.8243 2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8408 3.0339 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3799 2.6876 2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9553 -2.9142 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8608 2.1807 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5028 -1.7610 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8183 -0.7802 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 11 1 0 0 0 0
3 27 1 0 0 0 0
4 14 1 0 0 0 0
4 32 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 16 2 0 0 0 0
6 17 1 0 0 0 0
7 15 2 0 0 0 0
7 20 1 0 0 0 0
8 19 1 0 0 0 0
8 20 2 0 0 0 0
9 19 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-ol
4.2 InChl
InChI=1S/C11H15N5O4/c1-19-8-5(2-17)20-11(7(8)18)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
4.3 InChlKey
RYAFZRROCNNRFK-IOSLPCCCSA-N
4.4 Canonical SMILES
COC1C(OC(C1O)N2C=NC3=C(N=CN=C32)N)CO
4.5 lsomeric SMILES
CO[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)CO
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
