3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
2.1625 0.1879 1.8623 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5933 1.2269 -1.2992 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1180 0.1714 0.9265 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4270 -0.2971 0.2137 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1234 -0.8542 0.9263 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1534 -1.8498 -1.9475 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0970 2.6192 2.3562 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0339 4.1685 -1.0560 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8663 -2.1284 0.3716 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6711 -3.6689 -0.7838 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5129 3.3370 -1.2738 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2625 1.0302 0.7011 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0737 0.2546 -0.3822 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2376 -0.6220 0.1334 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8256 1.3436 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0526 -1.3254 -0.9691 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1764 0.3819 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5201 2.6095 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0432 2.2477 1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4854 0.6889 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7885 1.9537 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7882 2.9195 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8733 -2.5017 -0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1765 2.2501 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7381 -0.0184 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1523 1.1569 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6664 -1.1499 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1348 -1.9687 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7663 -1.0107 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4435 -2.3581 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6431 -2.0795 1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3203 -3.4268 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4202 -3.2876 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3921 -0.3922 -0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8269 -1.3976 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7293 -0.6237 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2873 3.3687 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5302 2.8637 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0481 -0.7339 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8359 1.6623 -1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7973 -0.4178 1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6880 -2.1618 -2.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1818 1.3476 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9721 4.2686 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6771 -2.6894 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1672 -1.6893 -0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0695 -2.4536 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3858 -2.8977 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9543 -0.0788 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5918 -2.4827 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4989 -1.9717 1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1469 -4.3674 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1029 -4.1198 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 39 1 0 0 0 0
2 13 1 0 0 0 0
2 40 1 0 0 0 0
3 14 1 0 0 0 0
3 41 1 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 17 1 0 0 0 0
5 28 1 0 0 0 0
6 16 1 0 0 0 0
6 42 1 0 0 0 0
7 19 2 0 0 0 0
8 22 1 0 0 0 0
8 44 1 0 0 0 0
9 23 1 0 0 0 0
9 48 1 0 0 0 0
10 23 2 0 0 0 0
11 24 2 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 23 1 0 0 0 0
16 36 1 0 0 0 0
17 20 2 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 24 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 43 1 0 0 0 0
27 29 2 0 0 0 0
27 30 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
29 31 1 0 0 0 0
29 49 1 0 0 0 0
30 32 2 0 0 0 0
30 50 1 0 0 0 0
31 33 2 0 0 0 0
31 51 1 0 0 0 0
32 33 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-(5-hydroxy-8-methoxy-4-oxo-2-phenylchromen-7-yl)-6-oxohexanoic acid
4.2 InChl
InChI=1S/C22H20O11/c1-32-18-11(22(31,9-23)20(28)16(26)17(27)21(29)30)7-12(24)15-13(25)8-14(33-19(15)18)10-5-3-2-4-6-10/h2-9,16-17,20,24,26-28,31H,1H3,(H,29,30)/t16-,17+,20+,22-/m1/s1
4.3 InChlKey
OBVZFHXNNMIIRJ-HBCLNWRISA-N
4.4 Canonical SMILES
COC1=C2C(=C(C=C1[C@](C=O)([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)O)C(=O)C=C(O2)C3=CC=CC=C3
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
