3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
2.8996 -0.3338 -1.1449 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7633 -2.2796 0.3776 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7402 0.2556 -1.4651 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3620 -1.8567 0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8889 -3.2140 -1.6779 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5209 1.6218 0.4525 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9282 2.8755 0.7256 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9000 3.6921 0.5032 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5287 0.5526 -0.3072 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 2.2160 -0.6552 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9318 4.5537 -0.2722 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4694 0.4516 0.6093 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6910 -0.3175 -0.7051 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0494 -1.9628 0.8974 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9960 -0.6134 1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0176 -1.7436 -0.2600 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2218 1.6042 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6394 -3.6687 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1571 2.9328 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7385 -3.9406 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4632 3.2289 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7730 0.9595 -0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6514 -0.7951 0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6706 -1.9118 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3128 -2.3067 1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4070 0.9074 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7882 -0.3187 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3840 -2.7373 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0005 -0.4050 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7034 -0.6225 2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8918 -2.4343 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8972 -0.3251 -2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4872 -2.7690 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7682 -4.2403 1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3997 -3.9801 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5163 -3.6015 0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8717 -5.0065 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3207 5.3097 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8867 4.7416 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7849 -3.3956 -2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8609 -1.1207 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1344 0.0870 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1891 -2.7957 -0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4589 -1.5919 -0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8346 -1.4572 2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5604 -2.6658 2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0413 -3.1083 1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 32 1 0 0 0 0
4 16 1 0 0 0 0
4 33 1 0 0 0 0
5 20 1 0 0 0 0
5 40 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 8 2 0 0 0 0
8 19 1 0 0 0 0
9 17 2 0 0 0 0
9 22 1 0 0 0 0
10 21 1 0 0 0 0
10 22 2 0 0 0 0
11 21 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,3R,5S)-3-(7-amino-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
4.2 InChl
InChI=1S/C14H22N6O4S/c1-2-5-25-14-16-12(15)9-13(17-14)20(19-18-9)7-6-8(24-4-3-21)11(23)10(7)22/h7-8,10-11,21-23H,2-6H2,1H3,(H2,15,16,17)/t7-,8+,10+,11-/m1/s1
4.3 InChlKey
YTYBSYIHUFBLKV-YKDSUIRESA-N
4.4 Canonical SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)N
4.5 lsomeric SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO)N
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
