3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
3.7220 0.0617 1.4395 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9292 -1.1887 1.1636 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0032 -4.0246 0.0454 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7525 -2.7589 -1.5980 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0155 -0.1822 0.2497 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4360 2.0034 0.0927 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2843 -1.0473 0.1701 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9158 0.7561 -0.0350 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2776 3.0602 -0.1400 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4415 -2.7900 -0.5218 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2375 -1.9791 -0.9590 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0331 -1.9228 0.5850 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2499 -1.4209 0.3693 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0581 -0.9217 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3744 -0.0616 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4977 1.0864 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8607 1.1000 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6139 1.2998 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2025 2.0145 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9428 1.6989 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1799 2.9744 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2245 2.7821 -1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5317 -0.5394 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1286 -3.0226 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5445 -1.1767 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4680 -2.5436 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8828 -2.1332 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5706 -0.2529 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8797 -1.4432 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7944 -4.5013 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9805 -3.4976 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5626 1.2790 0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5974 0.4474 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4142 1.7142 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6642 1.3911 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6661 3.6658 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6983 3.5730 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3903 2.4549 0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8155 3.4608 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7285 3.3768 -2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9140 2.0916 -1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3363 -1.2669 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5533 3.7657 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2504 3.3250 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 10 1 0 0 0 0
3 30 1 0 0 0 0
4 11 1 0 0 0 0
4 31 1 0 0 0 0
5 13 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 18 1 0 0 0 0
7 15 2 0 0 0 0
7 23 1 0 0 0 0
8 20 1 0 0 0 0
8 23 2 0 0 0 0
9 20 1 0 0 0 0
9 43 1 0 0 0 0
9 44 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
4.2 InChl
InChI=1S/C14H21N5O3S/c1-7(2)3-23-4-8-10(20)11(21)14(22-8)19-6-18-9-12(15)16-5-17-13(9)19/h5-8,10-11,14,20-21H,3-4H2,1-2H3,(H2,15,16,17)/t8-,10-,11-,14-/m1/s1
4.3 InChlKey
JDDUQGRUPLKDNT-IDTAVKCVSA-N
4.4 Canonical SMILES
CC(C)CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
4.5 lsomeric SMILES
CC(C)CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)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
