3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 66 0 1 0 0 0 0 0999 V2000
-0.9229 0.3252 1.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5709 1.8796 0.5473 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2448 -0.6109 -0.3101 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0826 1.3081 -0.4273 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1111 2.2140 -1.1365 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4025 -2.9613 1.8563 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3030 -0.7562 -2.6112 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0379 0.8865 -2.4838 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4073 -1.9440 0.8487 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9728 2.7579 0.6368 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2957 2.8334 1.8340 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.3097 -4.3216 1.2481 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0668 -5.7100 0.6209 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5917 2.8913 2.9340 N 0 5 0 0 0 0 0 0 0 0 0 0
0.6800 1.2666 -0.3877 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8829 -0.2358 -0.3571 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7588 1.3996 0.1208 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1472 -0.6218 0.9153 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7911 1.1774 -0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6598 -2.1124 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7615 2.3111 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2868 -3.0760 1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8510 -0.8470 -1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6003 2.9241 1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2998 -1.2500 -1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2499 -3.3016 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1381 1.1378 -1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4918 -4.4632 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4514 1.3191 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4493 1.8442 1.8004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4749 4.0509 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3942 -2.7621 -1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1696 -0.7721 -2.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8626 2.7863 -0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5389 0.4328 -1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8009 1.7028 -1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3834 -0.6966 -1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8019 -0.5467 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6674 1.9477 -1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6897 0.2034 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1950 -1.2502 -0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9207 3.3614 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6616 -0.7576 -0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2304 -3.4395 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3032 1.0027 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0345 2.2577 2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8186 1.0415 2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1427 1.3908 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8627 4.8125 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0321 4.5357 1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1973 3.6791 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0317 -3.2835 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7849 -3.0991 -0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4281 -3.0723 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8749 -1.2441 -3.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2237 -1.0059 -2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0798 0.3118 -2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0100 3.1348 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0893 3.4172 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7945 2.9444 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2281 -0.6177 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4682 0.5135 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7550 0.7106 -2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 -6.5310 0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9823 -5.8524 0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 23 1 0 0 0 0
4 19 1 0 0 0 0
4 27 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 23 2 0 0 0 0
8 27 2 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
9 22 1 0 0 0 0
10 11 2 0 0 0 0
10 17 1 0 0 0 0
11 14 2 0 0 0 0
12 22 1 0 0 0 0
12 28 2 0 0 0 0
13 28 1 0 0 0 0
13 64 1 0 0 0 0
13 65 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 26 2 0 0 0 0
20 41 1 0 0 0 0
21 24 1 0 0 0 0
23 25 1 0 0 0 0
24 30 1 0 0 0 0
24 31 1 0 0 0 0
24 42 1 0 0 0 0
25 32 1 0 0 0 0
25 33 1 0 0 0 0
25 43 1 0 0 0 0
26 28 1 0 0 0 0
26 44 1 0 0 0 0
27 29 1 0 0 0 0
29 34 1 0 0 0 0
29 35 1 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
M CHG 2 11 1 14 -1
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
4.2 InChl
InChI=1S/C21H30N6O8/c1-10(2)17(28)32-9-21(25-26-23)15(34-19(30)12(5)6)14(33-18(29)11(3)4)16(35-21)27-8-7-13(22)24-20(27)31/h7-8,10-12,14-16H,9H2,1-6H3,(H2,22,24,31)/t14-,15+,16-,21-/m1/s1
4.3 InChlKey
VKXWOLCNTHXCLF-DXEZIKHYSA-N
4.4 Canonical SMILES
CC(C)C(=O)OCC1(C(C(C(O1)N2C=CC(=NC2=O)N)OC(=O)C(C)C)OC(=O)C(C)C)N=[N+]=[N-]
4.5 lsomeric SMILES
CC(C)C(=O)OC[C@@]1([C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)OC(=O)C(C)C)OC(=O)C(C)C)N=[N+]=[N-]
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
