3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
3.7133 0.4854 1.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4919 -1.9424 -0.9263 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5485 0.2994 -2.0620 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5204 2.5371 1.7292 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4279 0.9274 -1.1813 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5676 -0.2112 0.2829 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2520 1.0645 0.0837 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5214 -2.3917 0.5140 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0456 -0.1340 0.1492 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9118 -2.2227 0.4292 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6358 -0.8038 -1.0016 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9839 -0.5723 0.3628 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4327 0.4695 -1.2145 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8407 0.8355 0.2019 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1655 2.3083 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4983 -1.0598 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0642 1.0536 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6189 -0.2497 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8594 -0.8782 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7354 -2.8862 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3486 -0.7289 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4770 0.2446 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5455 0.5692 0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2409 1.5519 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5210 1.7346 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9264 -0.9877 -1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0473 -1.4555 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7751 1.2386 -1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6929 0.2328 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3021 2.9413 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0044 2.6118 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9300 -2.7164 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0190 1.1489 -2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6963 1.9264 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7681 2.2619 2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9551 0.8699 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8151 -3.9606 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4970 -1.2302 1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4285 -1.4990 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8110 0.1660 1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1527 2.0632 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6463 2.3676 -2.0328 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 32 1 0 0 0 0
3 13 1 0 0 0 0
3 33 1 0 0 0 0
4 15 1 0 0 0 0
4 35 1 0 0 0 0
5 22 1 0 0 0 0
5 25 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 36 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 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
24 25 2 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R)-2-[6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
4.2 InChl
InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
4.3 InChlKey
CAGLGYNQQSIUGX-SDBHATRESA-N
4.4 Canonical SMILES
C1=COC(=C1)CNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O
4.5 lsomeric SMILES
C1=COC(=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)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
