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
-5.4783 -1.2349 0.6164 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4309 2.8766 -0.4554 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8318 0.6504 0.4495 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7436 -0.6102 -0.0724 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0031 -3.7317 0.6976 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5056 -1.7458 -0.3942 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4665 0.3869 -0.4067 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9476 -2.9283 0.2482 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8140 0.6535 0.0679 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5057 -0.7330 0.5471 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8341 -1.4603 0.6227 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8077 -1.2358 -0.7267 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6209 -2.7593 -0.1342 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6910 -2.3640 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2139 0.7120 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9810 1.4396 1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3413 1.4407 -1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6213 -0.9427 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8237 -1.5402 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8967 -0.6842 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5873 1.1150 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7142 3.1610 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3620 4.6404 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0740 4.8946 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9010 -0.8973 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1772 -1.6007 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7190 -0.4547 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5597 -3.1742 -0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2941 -1.9630 -2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1103 -3.2097 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5191 -2.6358 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8759 0.9155 2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0512 1.4873 0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5974 2.4550 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9197 2.4488 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7964 0.9046 -2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3864 1.5037 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8336 -4.5180 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8527 -3.3216 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1776 -3.5512 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5881 2.8136 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0426 2.5825 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0307 5.2379 0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4851 4.9897 -1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7787 4.3571 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2350 4.5734 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3054 5.9624 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 13 1 0 0 0 0
5 38 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
6 31 1 0 0 0 0
7 18 1 0 0 0 0
7 21 2 0 0 0 0
8 19 1 0 0 0 0
8 39 1 0 0 0 0
8 40 1 0 0 0 0
9 20 2 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 25 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 14 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,4S,6R,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
4.2 InChl
InChI=1S/C15H23ClN4O3S/c1-4-5-24-14-19-12(16)9(17)13(20-14)18-7-6-8(21)11-10(7)22-15(2,3)23-11/h7-8,10-11,21H,4-6,17H2,1-3H3,(H,18,19,20)/t7-,8+,10+,11-/m1/s1
4.3 InChlKey
ZFIOCHSHJADREN-YKDSUIRESA-N
4.4 Canonical SMILES
CCCSC1=NC(=C(C(=N1)Cl)N)NC2CC(C3C2OC(O3)(C)C)O
4.5 lsomeric SMILES
CCCSC1=NC(=C(C(=N1)Cl)N)N[C@@H]2C[C@@H]([C@@H]3[C@H]2OC(O3)(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
