3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-1.2264 -1.2597 -0.9345 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3166 -0.4040 0.4997 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6485 1.0159 1.7705 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5037 -4.0414 -0.7305 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7252 2.4728 -0.2729 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7343 -1.9825 1.3927 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0040 0.5913 -0.3221 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8776 1.7509 1.5959 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6594 2.3121 -1.2454 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9538 0.1647 -0.2520 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8856 1.5891 -0.2986 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1856 -1.1383 0.9675 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0006 -0.2196 1.1842 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5348 -0.0488 -0.2268 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3153 -2.0538 -0.1434 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0756 -3.2668 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4676 1.4862 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8147 -0.9230 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5311 -0.9437 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1426 -0.8244 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7776 0.5083 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6194 -0.0893 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4838 2.9197 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5172 -0.6017 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7431 1.2301 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5386 0.2053 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7646 2.0371 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4101 -2.0111 -1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6623 1.5246 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4325 -1.6679 1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7404 -0.7088 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0290 0.7766 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4875 -2.3758 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9513 -2.9945 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4187 -3.8873 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2019 0.8226 2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3807 -1.9114 -0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9742 -4.8143 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7794 -1.7010 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1022 3.0104 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7353 3.7150 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1334 3.0284 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2416 -0.1908 -1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8682 3.0665 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6988 -2.7099 -0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0660 -2.1949 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3901 -2.2350 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1202 2.6758 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1854 1.7973 -1.8813 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 12 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 36 1 0 0 0 0
4 16 1 0 0 0 0
4 38 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 25 1 0 0 0 0
8 48 1 0 0 0 0
9 29 1 0 0 0 0
9 49 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
25 27 1 0 0 0 0
26 29 1 0 0 0 0
26 43 1 0 0 0 0
27 29 2 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2,4-dihydroxy-6-methylbenzoate
4.2 InChl
InChI=1S/C18H20N2O9/c1-8-5-9(22)6-10(23)13(8)17(26)29-15-11(7-21)28-16(14(15)25)20-4-3-12(24)19(2)18(20)27/h3-6,11,14-16,21-23,25H,7H2,1-2H3/t11-,14-,15-,16-/m1/s1
4.3 InChlKey
OFYWGTBKJFXEQQ-RAEVTNRLSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=CC(=O)N(C3=O)C)CO)O)O
4.5 lsomeric SMILES
-
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
