3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-0.8320 0.2103 0.4941 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4982 3.4694 -0.8599 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1174 3.1227 1.3191 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6439 1.5129 -1.4643 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5411 0.0402 -0.0424 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3723 0.4482 1.4722 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4450 -0.6159 0.7659 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6049 -1.9202 -1.2275 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7357 1.1963 -0.0308 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8529 2.2225 -0.7174 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3535 2.2685 0.2003 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4663 0.8194 0.6830 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7333 0.5347 -0.9650 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5122 -0.5636 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8427 -0.0937 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3538 -0.6439 -1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5032 -0.8808 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5534 -1.2243 -1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0311 -1.8728 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7125 -0.2683 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8534 -1.1338 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7506 -2.8868 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4319 -1.2822 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6780 0.1328 1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9509 -2.5915 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2650 1.6615 0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5479 1.8638 -1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2469 2.6432 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7159 0.7390 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2229 0.0974 -1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8412 4.1002 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9024 3.0741 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3920 -0.6646 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7186 -1.8283 -2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1361 2.1457 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0976 -2.1168 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1026 0.7452 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3760 -3.9062 0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3651 -1.0520 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1816 0.5330 2.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5108 -3.3808 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1769 -2.3136 -2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5823 -2.0877 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 31 1 0 0 0 0
3 11 1 0 0 0 0
3 32 1 0 0 0 0
4 13 1 0 0 0 0
4 35 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 15 2 0 0 0 0
6 24 1 0 0 0 0
7 21 1 0 0 0 0
7 24 2 0 0 0 0
8 21 1 0 0 0 0
8 42 1 0 0 0 0
8 43 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
11 12 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 19 2 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 21 2 0 0 0 0
18 34 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
20 23 2 0 0 0 0
20 37 1 0 0 0 0
22 25 2 0 0 0 0
22 38 1 0 0 0 0
23 25 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-hydroxy(phenyl)methyl]oxolane-3,4-diol
4.2 InChl
InChI=1S/C17H18N4O4/c18-15-10-6-7-21(16(10)20-8-19-15)17-13(24)12(23)14(25-17)11(22)9-4-2-1-3-5-9/h1-8,11-14,17,22-24H,(H2,18,19,20)/t11-,12+,13-,14-,17-/m1/s1
4.3 InChlKey
WWOOWAHTEXIWBO-QFRSUPTLSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C2C(C(C(O2)N3C=CC4=C(N=CN=C43)N)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)[C@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC4=C(N=CN=C43)N)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
