3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
-1.2506 -0.0630 0.3401 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6377 1.7079 -0.6720 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4890 1.0149 -2.3201 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8538 -2.6682 -0.4424 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6033 3.4909 1.0107 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1828 0.0142 -0.8814 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4802 -4.0690 -2.2307 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0940 -0.0257 -1.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6285 1.3239 0.2039 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6456 2.5152 0.8048 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6782 1.4474 0.5636 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3099 1.6242 -1.3211 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6560 0.9116 -1.3314 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7985 1.2727 0.0737 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3964 -0.3421 -0.4901 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3611 3.1223 -1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0856 -1.5799 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4057 0.2237 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2637 2.5005 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8601 1.1332 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7353 0.2108 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3124 1.4628 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7875 2.0609 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5593 -3.8633 -1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3407 -4.9172 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1375 1.9853 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2705 2.9700 1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0087 2.8571 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1416 3.8418 1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4878 0.6982 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6486 -6.2253 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8368 -4.5559 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5107 3.7853 1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4436 -7.2152 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6317 -5.5458 2.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9480 0.8353 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9351 -6.8755 1.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4259 2.0055 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7793 -0.2116 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7969 2.1344 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1503 -0.0828 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6591 1.0902 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0077 0.6789 -2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2639 1.9164 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1883 -0.5880 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3518 3.5402 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8544 3.3231 -2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8989 3.6667 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1867 -1.4281 -1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9319 -1.8122 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8813 1.2085 -3.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8886 -0.6663 -0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2659 -0.7140 -0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0758 2.1549 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5366 1.2693 -0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2108 3.0252 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0747 2.8137 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7546 4.5626 2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0482 -6.5016 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5801 -3.5302 1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1890 4.4637 1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6804 -8.2505 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2328 -5.2820 3.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7748 -7.6463 2.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8061 2.8634 0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3978 -1.1330 -0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1952 3.0516 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8216 -0.8960 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7268 1.1915 0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 12 1 0 0 0 0
3 51 1 0 0 0 0
4 17 1 0 0 0 0
4 24 1 0 0 0 0
5 19 2 0 0 0 0
6 20 2 0 0 0 0
7 24 2 0 0 0 0
8 30 2 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 19 1 0 0 0 0
10 22 2 0 0 0 0
11 22 1 0 0 0 0
11 30 1 0 0 0 0
11 54 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
13 15 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 21 2 0 0 0 0
18 52 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 53 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
25 31 2 0 0 0 0
25 32 1 0 0 0 0
26 28 1 0 0 0 0
26 55 1 0 0 0 0
27 29 2 0 0 0 0
27 56 1 0 0 0 0
28 33 2 0 0 0 0
28 57 1 0 0 0 0
29 33 1 0 0 0 0
29 58 1 0 0 0 0
30 36 1 0 0 0 0
31 34 1 0 0 0 0
31 59 1 0 0 0 0
32 35 2 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
34 37 2 0 0 0 0
34 62 1 0 0 0 0
35 37 1 0 0 0 0
35 63 1 0 0 0 0
36 38 2 0 0 0 0
36 39 1 0 0 0 0
37 64 1 0 0 0 0
38 40 1 0 0 0 0
38 65 1 0 0 0 0
39 41 2 0 0 0 0
39 66 1 0 0 0 0
40 42 2 0 0 0 0
40 67 1 0 0 0 0
41 42 1 0 0 0 0
41 68 1 0 0 0 0
42 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
4.2 InChl
InChI=1S/C31H27N3O8/c1-31(39)25(42-28(37)22-15-9-4-10-16-22)23(19-40-27(36)21-13-7-3-8-14-21)41-29(31)34-18-17-24(33-30(34)38)32-26(35)20-11-5-2-6-12-20/h2-18,23,25,29,39H,19H2,1H3,(H,32,33,35,38)/t23-,25-,29-,31+/m1/s1
4.3 InChlKey
HDORPKUMVBVUIY-VDFUNGNBSA-N
4.4 Canonical SMILES
CC1(C(C(OC1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O
4.5 lsomeric SMILES
C[C@@]1([C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)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
