3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
4.2683 0.6465 0.9961 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2343 -1.7147 -0.9494 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0927 0.6035 -2.0989 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9023 2.8444 1.6857 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0632 2.2218 -0.5202 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1835 -0.2294 0.2743 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2626 0.8893 0.0836 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3246 -2.4888 0.5190 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4207 -0.5380 0.1715 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1147 -2.5238 0.4501 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2856 -0.6518 -1.0223 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6256 -0.4707 0.3458 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9721 0.6828 -1.2444 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3572 1.0866 0.1681 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5590 2.5820 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1894 -1.1640 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5753 0.9884 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0076 -0.4505 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1758 -1.1802 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1137 -3.0863 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6693 -1.2394 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8387 -0.3184 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3163 -0.0781 -1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4314 0.2842 1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4025 0.7777 -1.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5177 1.1400 0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0034 1.3867 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5888 -0.8972 -1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7666 -1.3432 0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2499 1.3929 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2590 0.5584 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3656 2.9522 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6444 3.1399 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7402 -2.5322 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4903 1.4891 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1317 1.9106 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1792 2.5094 2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4117 0.4697 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1248 -4.1632 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7756 -1.7599 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6951 -2.0208 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8546 -0.5454 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0599 0.1007 2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7710 0.9622 -2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9811 1.6120 1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2645 2.2769 -1.4702 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 34 1 0 0 0 0
3 13 1 0 0 0 0
3 35 1 0 0 0 0
4 15 1 0 0 0 0
4 37 1 0 0 0 0
5 27 1 0 0 0 0
5 46 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 17 2 0 0 0 0
7 18 1 0 0 0 0
8 16 2 0 0 0 0
8 20 1 0 0 0 0
9 19 1 0 0 0 0
9 21 1 0 0 0 0
9 38 1 0 0 0 0
10 19 1 0 0 0 0
10 20 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
4.2 InChl
InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-1-3-10(24)4-2-9/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
4.3 InChlKey
UGVIXKXYLBAZND-LSCFUAHRSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)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
