3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
1.3500 -2.3282 1.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0200 -0.6546 -0.5709 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6551 -1.6225 -1.5288 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6137 -0.6764 1.9949 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1180 -4.1598 -0.4858 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8787 1.5449 0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1307 -2.4180 -0.5648 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6843 -2.9377 -0.3493 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5420 0.7694 0.4475 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2709 5.1623 -0.1076 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9240 -1.7661 -0.1348 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1491 -0.6996 0.6463 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4973 -3.1648 0.3171 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6388 -0.9845 0.6696 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9824 -3.3163 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2743 -0.2171 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5927 1.0760 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3590 -1.2280 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7232 -0.7225 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9120 0.6438 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4209 2.1456 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8146 -1.5946 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1958 1.1477 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2255 2.3696 -1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5744 2.9352 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0978 -1.0881 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2882 0.2803 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1836 3.3829 -1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5326 3.9487 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3373 4.1723 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0061 -1.6569 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3228 0.2902 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8350 -3.3122 1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2218 -0.3570 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6041 -3.2648 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6909 -4.3009 0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9389 -0.7301 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5629 -0.4664 1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8256 -5.0271 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3466 2.2133 0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1168 1.7702 -2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0426 2.7719 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9484 -1.7657 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8062 3.5535 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6428 4.5565 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7543 -3.1735 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1759 0.0321 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2394 5.6066 0.7571 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 14 1 0 0 0 0
2 16 1 0 0 0 0
3 11 1 0 0 0 0
3 37 1 0 0 0 0
4 12 1 0 0 0 0
4 38 1 0 0 0 0
5 13 1 0 0 0 0
5 39 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
7 18 2 0 0 0 0
8 22 1 0 0 0 0
8 46 1 0 0 0 0
9 27 1 0 0 0 0
9 47 1 0 0 0 0
10 30 1 0 0 0 0
10 48 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
23 40 1 0 0 0 0
24 28 1 0 0 0 0
24 41 1 0 0 0 0
25 29 2 0 0 0 0
25 42 1 0 0 0 0
26 27 2 0 0 0 0
26 43 1 0 0 0 0
28 30 2 0 0 0 0
28 44 1 0 0 0 0
29 30 1 0 0 0 0
29 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/t12-,15-,17+,20?/m1/s1
4.3 InChlKey
RNVUDWOQYYWXBJ-NNEMTEQFSA-N
4.4 Canonical SMILES
C1[C@H]([C@H]([C@@H](C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)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
