3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
-3.2576 -1.0562 0.3886 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2890 3.9141 0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7230 1.6156 0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0426 5.3679 1.2514 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0259 2.8263 0.8439 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6762 0.1221 -0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0389 -2.6524 0.5332 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2851 -3.1764 0.3328 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7778 -4.2755 -0.4330 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3119 6.8617 -0.9975 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9576 -1.7460 1.9182 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0573 -2.0161 -2.8363 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3409 -1.2158 -1.8837 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1457 0.5367 -0.0199 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0980 4.8088 -0.0615 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2870 -0.1869 -0.0867 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0076 3.2956 0.0002 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6560 -0.7067 0.3581 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3905 2.9104 0.5051 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8675 -2.1469 -0.1093 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6701 -3.0268 0.2500 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5156 4.9820 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0046 1.2061 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3530 -2.3684 -0.1608 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0395 5.4719 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0195 -2.7432 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1485 -2.4552 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5970 -2.5903 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1467 -2.0143 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5687 -1.8616 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6978 -2.1490 -1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9407 -1.3907 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7937 -1.1308 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2403 -1.3280 1.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1941 -0.6947 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2178 -1.6407 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5032 0.6667 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5448 -1.2270 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8302 1.0803 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8510 0.1334 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2214 -0.1355 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8384 2.8773 -1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7501 -0.6608 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4279 2.9166 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0625 -2.1888 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6670 -3.2477 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5754 4.8671 -1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9754 5.9324 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7685 1.9108 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0091 1.1807 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2969 -2.3218 -1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0332 5.0631 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9548 5.3476 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1527 6.3307 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0590 1.8591 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5967 0.0927 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7774 -2.0661 0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6297 -4.6713 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3807 7.2611 -1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4803 -2.5744 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2700 -2.8329 -2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7655 -1.1755 2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3088 -2.2631 -3.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9953 -2.7048 0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7186 1.4171 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3309 -1.9746 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0625 2.1415 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7176 -0.2487 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
4 15 1 0 0 0 0
4 54 1 0 0 0 0
5 17 1 0 0 0 0
5 55 1 0 0 0 0
6 18 1 0 0 0 0
6 56 1 0 0 0 0
7 20 1 0 0 0 0
7 57 1 0 0 0 0
8 24 1 0 0 0 0
8 26 1 0 0 0 0
9 21 1 0 0 0 0
9 58 1 0 0 0 0
10 25 1 0 0 0 0
10 59 1 0 0 0 0
11 29 1 0 0 0 0
11 34 1 0 0 0 0
12 31 1 0 0 0 0
12 63 1 0 0 0 0
13 32 2 0 0 0 0
14 40 1 0 0 0 0
14 68 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 60 1 0 0 0 0
28 31 1 0 0 0 0
28 61 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 62 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 64 1 0 0 0 0
37 39 2 0 0 0 0
37 65 1 0 0 0 0
38 40 2 0 0 0 0
38 66 1 0 0 0 0
39 40 1 0 0 0 0
39 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C26H28O14/c27-9-26(35)10-38-25(23(26)34)37-8-17-20(31)21(32)22(33)24(40-17)39-13-5-15(29)18-16(6-13)36-7-14(19(18)30)11-1-3-12(28)4-2-11/h1-7,17,20-25,27-29,31-35H,8-10H2/t17-,20-,21+,22-,23+,24-,25-,26-/m1/s1
4.3 InChlKey
UXJMURXRQMFKJC-JEQMPJCPSA-N
4.4 Canonical SMILES
C1C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)(CO)O
4.5 lsomeric SMILES
C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)(CO)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
