3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
4.9750 0.5754 0.8889 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4848 -2.3294 -0.3744 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7898 -0.5669 -1.9940 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9973 2.5325 1.1256 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7677 -0.0485 0.2779 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1029 1.3254 -0.2869 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4835 -1.9779 1.0064 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8074 0.4876 -0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9152 -1.5751 0.8060 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5925 -0.4349 -0.0788 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7616 -1.1601 -0.7550 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1345 -0.5282 0.4889 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6967 -0.0729 -1.2501 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1376 0.5878 0.0444 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6243 2.0141 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6100 -0.7327 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4095 1.1827 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5908 0.1358 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7123 -0.3259 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1689 0.0637 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1792 -2.3126 1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1303 1.1338 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5788 0.7178 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1592 0.0606 -1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3026 1.0008 0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4979 -0.3236 -1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6412 0.6164 0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2390 -0.0457 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0393 -1.4632 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0962 -1.2247 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1309 0.6328 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9158 0.0006 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8380 2.6592 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4943 2.0591 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8393 -2.9703 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3524 0.1894 -2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1355 1.9326 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2169 2.4854 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6038 1.4168 -0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3283 -0.8668 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3868 -0.1505 1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0206 -3.3073 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9854 2.0672 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8850 1.3872 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5895 -0.1619 -2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8450 1.5142 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9521 -0.8396 -2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2078 0.8381 1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0268 -0.9140 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1305 -0.2325 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 35 1 0 0 0 0
3 13 1 0 0 0 0
3 36 1 0 0 0 0
4 15 1 0 0 0 0
4 38 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 17 2 0 0 0 0
6 18 1 0 0 0 0
7 16 2 0 0 0 0
7 21 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 39 1 0 0 0 0
9 19 1 0 0 0 0
9 21 2 0 0 0 0
10 28 1 0 0 0 0
10 49 1 0 0 0 0
10 50 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 28 2 0 0 0 0
26 47 1 0 0 0 0
27 28 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R)-2-[6-[2-(4-aminophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
4.2 InChl
InChI=1S/C18H22N6O4/c19-11-3-1-10(2-4-11)5-6-20-16-13-17(22-8-21-16)24(9-23-13)18-15(27)14(26)12(7-25)28-18/h1-4,8-9,12,14-15,18,25-27H,5-7,19H2,(H,20,21,22)/t12-,14-,15-,18-/m1/s1
4.3 InChlKey
XTPOZVLRZZIEBW-SCFUHWHPSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O)N
4.5 lsomeric SMILES
C1=CC(=CC=C1CCNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)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
7. 相关靶点
8. 相关疾病
