3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
1.4500 -3.6480 -0.1692 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.2147 1.6805 0.8733 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0639 -0.0809 -1.1026 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7607 -0.5947 -0.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8095 -2.0715 -0.1149 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0753 -0.5701 1.6128 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6125 3.8359 0.3022 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0813 -2.4165 1.7779 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6870 2.0627 -0.3998 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6256 4.2009 0.2069 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9197 4.5684 0.1074 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3983 -1.1574 -0.2548 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5821 -0.5694 0.5195 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1475 0.8667 0.7120 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4205 1.1698 -0.5846 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7574 -1.5500 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7657 -2.3413 -1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9579 -0.5922 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9657 1.6022 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5106 3.3952 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1158 -0.6084 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9328 -2.4756 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0504 2.3611 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9627 -3.0198 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8250 3.7512 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3088 -1.3625 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4993 0.8203 -0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3787 -2.7431 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7385 -4.5134 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7460 -1.0882 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4973 0.9694 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1007 1.6144 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1380 -0.6743 1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4439 -2.2942 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5049 -2.0562 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0910 -2.7310 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1138 0.5897 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7912 -1.1444 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0513 2.0097 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8392 -2.4953 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6999 -0.8660 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1202 -1.4312 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0219 -2.3803 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8216 1.3844 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6459 1.3525 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3142 0.8319 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1213 -3.0767 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5270 -1.6711 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5791 -3.2582 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4537 -4.9215 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7283 -4.7067 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8477 -5.0645 0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8629 4.2487 -0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8127 5.5243 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
5 16 1 0 0 0 0
5 22 1 0 0 0 0
6 18 2 0 0 0 0
7 20 2 0 0 0 0
8 22 2 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 20 1 0 0 0 0
10 25 2 0 0 0 0
11 25 1 0 0 0 0
11 53 1 0 0 0 0
11 54 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 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
18 21 1 0 0 0 0
19 23 2 0 0 0 0
19 37 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 39 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
24 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
4.2 InChl
InChI=1S/C18H25ClFN3O6/c1-9(2)15(24)27-8-18(7-19)13(28-16(25)10(3)4)12(20)14(29-18)23-6-5-11(21)22-17(23)26/h5-6,9-10,12-14H,7-8H2,1-4H3,(H2,21,22,26)/t12-,13+,14-,18-/m1/s1
4.3 InChlKey
MJVKYGMNSQJLIN-KYZVSKTDSA-N
4.4 Canonical SMILES
CC(C)C(=O)OCC1(C(C(C(O1)N2C=CC(=NC2=O)N)F)OC(=O)C(C)C)CCl
4.5 lsomeric SMILES
CC(C)C(=O)OC[C@@]1([C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)F)OC(=O)C(C)C)CCl
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
