3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
0.4329 -2.2304 0.7826 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.9734 -0.5705 0.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4603 0.2089 0.6206 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5065 0.7871 -0.9962 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1370 -1.0694 1.8837 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7334 -0.1871 0.2784 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1261 0.1191 0.2221 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1331 1.3397 -1.4821 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3908 -0.5961 0.1089 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1138 0.1939 -0.2216 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6416 0.2490 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3272 2.3764 0.2306 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0769 1.5370 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5963 1.5862 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4545 -1.9086 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2828 3.6888 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6647 -2.7309 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4983 -1.6306 -2.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7618 0.0086 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2313 -0.4475 0.9232 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5327 -0.7073 0.8712 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1541 -2.0614 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6318 0.5585 -0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0118 -0.4126 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6909 1.0793 -1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0131 0.8199 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3635 -0.8479 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0556 0.4064 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5500 -0.2711 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7549 0.4759 -1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3474 2.6216 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1949 2.1227 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9754 1.3584 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4840 2.1744 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6453 1.4048 1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5576 -2.5026 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3937 4.2697 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1624 4.3022 0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2589 3.5099 2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5959 -3.7420 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7109 -2.8311 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6112 -2.3102 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3990 -1.1033 -2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5070 -2.5879 -2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6194 -1.0978 -2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0903 -0.1519 1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6741 -0.7799 1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1996 -2.0676 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7789 -2.8728 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6470 0.6980 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6201 1.6534 -2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0557 1.1879 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0780 1.8879 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 22 1 0 0 0 0
2 10 1 0 0 0 0
2 19 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 19 2 0 0 0 0
5 24 2 0 0 0 0
6 21 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 24 1 0 0 0 0
7 26 2 0 0 0 0
8 26 1 0 0 0 0
8 52 1 0 0 0 0
8 53 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 25 2 0 0 0 0
23 50 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
4.2 InChl
InChI=1S/C18H27N3O4S/c1-10(2)12-5-4-11(3)8-13(12)24-16(22)17-25-15(9-26-17)21-7-6-14(19)20-18(21)23/h6-7,10-13,15,17H,4-5,8-9H2,1-3H3,(H2,19,20,23)/t11-,12+,13-,15+,17-/m1/s1
4.3 InChlKey
QMYKWNYBSBURDT-JINKPPJBSA-N
4.4 Canonical SMILES
CC1CCC(C(C1)OC(=O)C2OC(CS2)N3C=CC(=NC3=O)N)C(C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@@H]2O[C@@H](CS2)N3C=CC(=NC3=O)N)C(C)C
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
