3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
5.3620 -1.6449 0.5995 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5829 2.8742 0.5160 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6340 -1.7422 0.7611 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5087 0.4090 0.4134 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4712 1.2564 -2.4185 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6641 -1.7342 -0.4806 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1987 -2.9682 -0.5114 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4896 -2.8558 -0.2038 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4440 0.5250 -0.0248 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8263 0.5134 0.5159 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5488 -0.8929 0.3788 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2271 0.3341 -0.1976 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7522 -1.5312 -0.7743 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3266 0.0499 -1.6916 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9947 -0.6247 -1.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7210 -0.8560 1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7950 -0.6307 2.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0111 -1.4725 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5962 -0.8002 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7547 -1.5340 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9020 -0.8321 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6200 1.0996 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8429 3.2455 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5813 4.7428 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8744 5.0697 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9576 -0.6683 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6736 1.2588 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1623 -2.5270 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1750 -0.6011 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2075 0.1251 -2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0396 -1.2011 -2.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8709 -0.1722 2.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6154 0.0465 2.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9242 -1.5763 3.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8677 -0.8134 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9480 -1.6384 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2035 -2.4457 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4250 1.0338 -3.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2078 2.7065 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5978 2.9070 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8202 5.0941 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2174 5.2982 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5431 4.5592 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0471 6.1469 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1439 4.7648 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 11 1 0 0 0 0
3 16 1 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
5 14 1 0 0 0 0
5 38 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 19 1 0 0 0 0
7 8 2 0 0 0 0
8 20 1 0 0 0 0
9 19 1 0 0 0 0
9 22 2 0 0 0 0
10 21 2 0 0 0 0
10 22 1 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 14 1 0 0 0 0
12 27 1 0 0 0 0
13 15 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 17 1 0 0 0 0
16 18 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,4S,6R,6aS)-6-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
4.2 InChl
InChI=1S/C15H20ClN5O3S/c1-4-5-25-14-17-12(16)9-13(18-14)21(20-19-9)7-6-8(22)11-10(7)23-15(2,3)24-11/h7-8,10-11,22H,4-6H2,1-3H3/t7-,8+,10+,11-/m1/s1
4.3 InChlKey
JMYGTDMNHXHVKV-YKDSUIRESA-N
4.4 Canonical SMILES
CCCSC1=NC2=C(C(=N1)Cl)N=NN2C3CC(C4C3OC(O4)(C)C)O
4.5 lsomeric SMILES
CCCSC1=NC2=C(C(=N1)Cl)N=NN2[C@@H]3C[C@@H]([C@@H]4[C@H]3OC(O4)(C)C)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
