3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-2.1179 1.7353 1.9487 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.7932 -0.8042 -1.0415 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2540 1.2677 0.3448 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3542 -2.2947 0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6250 2.0312 -0.1988 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3390 0.4343 0.8526 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8106 -1.2996 -0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0951 -2.3655 -2.1450 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9046 -0.1906 -0.2396 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2099 0.3711 -0.1889 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8185 0.1868 1.1035 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3515 0.0173 0.6850 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5137 0.1605 -0.2602 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4237 -0.8254 -0.5941 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2555 -0.9493 2.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0065 -2.2719 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8848 0.8262 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2789 -1.5272 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6113 1.3392 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5461 -1.9457 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6350 -0.9484 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1142 2.6830 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3052 -2.3418 -0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6679 -2.3617 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2209 3.6667 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4794 2.9612 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6930 4.9288 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9517 4.2234 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7380 -1.8011 -1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8776 -2.9398 0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0583 5.2071 -0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0178 -1.8186 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1572 -2.9574 1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2274 -2.3969 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2238 -0.4601 1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3933 1.1240 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1809 -0.3726 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2976 -0.8358 2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6453 -0.9514 2.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1495 -1.9384 1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1398 -2.8497 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6008 -2.7788 0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4878 -2.2682 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9338 1.0839 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8033 -2.9977 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1506 3.4925 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1916 2.2081 0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9979 5.6952 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0147 4.4402 -0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5902 -1.3431 -2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0645 -3.3933 1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4259 6.1898 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8509 -1.3812 -1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3212 -3.4096 2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2239 -2.4108 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 12 1 0 0 0 0
3 19 1 0 0 0 0
4 16 1 0 0 0 0
4 23 1 0 0 0 0
5 17 2 0 0 0 0
6 19 2 0 0 0 0
7 21 2 0 0 0 0
8 23 2 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 17 1 0 0 0 0
10 21 1 0 0 0 0
10 44 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
18 20 2 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
24 29 2 0 0 0 0
24 30 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
26 28 2 0 0 0 0
26 47 1 0 0 0 0
27 31 2 0 0 0 0
27 48 1 0 0 0 0
28 31 1 0 0 0 0
28 49 1 0 0 0 0
29 32 1 0 0 0 0
29 50 1 0 0 0 0
30 33 2 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
32 34 2 0 0 0 0
32 53 1 0 0 0 0
33 34 1 0 0 0 0
33 54 1 0 0 0 0
34 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4R,5R)-3-benzoyloxy-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl benzoate
4.2 InChl
InChI=1S/C24H21ClN2O7/c1-24(25)19(34-21(30)16-10-6-3-7-11-16)17(14-32-20(29)15-8-4-2-5-9-15)33-22(24)27-13-12-18(28)26-23(27)31/h2-13,17,19,22H,14H2,1H3,(H,26,28,31)/t17-,19-,22-,24-/m1/s1
4.3 InChlKey
QUSIDKWVBPQGDG-PDKZGUECSA-N
4.4 Canonical SMILES
CC1(C(C(OC1N2C=CC(=O)NC2=O)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)Cl
4.5 lsomeric SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)Cl
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
