3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
2.8663 -0.5285 -1.1746 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9171 -2.2361 0.3768 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7203 0.5046 -1.4440 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4777 -1.5564 0.2218 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6461 -3.2881 -1.6914 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1991 4.3086 -0.2992 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3924 1.7096 0.4527 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7085 2.9934 0.7282 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6261 3.7387 0.4962 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5548 0.4804 -0.3201 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3810 2.0096 -0.6739 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4210 0.6106 0.6192 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7084 -0.1416 -0.6922 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1727 -1.8276 0.9070 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0164 -0.4849 1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1325 -1.5404 -0.2423 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1022 1.6059 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8954 -3.6307 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3554 2.8995 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4545 -4.0012 -0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7121 3.1853 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7855 0.7407 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5678 -0.9715 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5825 -2.0990 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1855 -2.4807 1.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3203 1.1328 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8144 -0.2085 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 -2.5756 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0054 -0.3481 2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7158 -0.4427 2.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0638 -2.2390 -1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9256 -0.0643 -2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6653 -2.4571 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0569 -4.1909 1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6823 -3.8874 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5091 -5.0740 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2607 -3.7180 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3518 2.0816 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5234 -3.5348 -2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7583 -1.2820 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0482 -0.0896 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1053 -2.9854 -0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3921 -1.7957 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7026 -1.6293 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4114 -2.8233 2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9109 -3.2905 1.4923 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 39 1 0 0 0 0
6 21 2 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
8 9 2 0 0 0 0
9 19 1 0 0 0 0
10 17 1 0 0 0 0
10 22 2 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
11 38 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 2 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 1 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 40 1 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1R,2S,3S,4S)-2,3-dihydroxy-4-(2-hydroxyethoxy)cyclopentyl]-5-propylsulfanyl-6H-triazolo[4,5-d]pyrimidin-7-one
4.2 InChl
InChI=1S/C14H21N5O5S/c1-2-5-25-14-15-12-9(13(23)16-14)17-18-19(12)7-6-8(24-4-3-20)11(22)10(7)21/h7-8,10-11,20-22H,2-6H2,1H3,(H,15,16,23)/t7-,8+,10+,11-/m1/s1
4.3 InChlKey
YMQPMTYKFZPQGL-YKDSUIRESA-N
4.4 Canonical SMILES
CCCSC1=NC2=C(C(=O)N1)N=NN2C3CC(C(C3O)O)OCCO
4.5 lsomeric SMILES
CCCSC1=NC2=C(C(=O)N1)N=NN2[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO
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
