3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
5.4254 -1.5154 -0.0240 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5196 1.8587 -1.9971 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1315 -0.0516 0.3173 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.8952 1.5399 0.7725 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1661 -1.7851 -0.1339 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4246 -1.3445 -0.9270 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4963 0.7715 -0.6051 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2773 0.1193 -0.5092 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6456 1.5092 -0.6270 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4810 -0.5342 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2732 1.3828 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1926 -0.3224 1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7715 0.1622 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1559 0.1994 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1564 -0.5129 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6225 1.4570 1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2409 0.3473 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1554 -1.0910 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3898 -0.0810 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3254 -2.1091 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1087 -0.4308 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2470 2.2779 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5196 -1.6273 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8254 -0.1995 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2891 1.9690 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4764 1.7549 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5173 0.1311 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1261 -1.4036 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9752 0.7327 0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2917 0.6511 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0806 2.7254 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1795 2.3060 1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4863 2.3582 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5753 -0.5555 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7299 -2.0087 0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2422 -0.4753 1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3844 -3.1180 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4735 1.7176 -0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3198 0.4261 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 31 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
5 15 1 0 0 0 0
5 20 2 0 0 0 0
6 19 2 0 0 0 0
6 20 1 0 0 0 0
7 19 1 0 0 0 0
7 38 1 0 0 0 0
7 39 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol
4.2 InChl
InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1
4.3 InChlKey
NTHMDFGHOCNNOE-ZJUUUORDSA-N
4.4 Canonical SMILES
CSCC1CN(CC1O)CC2=CNC3=C2N=CN=C3N
4.5 lsomeric SMILES
CSC[C@H]1CN(C[C@@H]1O)CC2=CNC3=C2N=CN=C3N
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
