3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 0 0 0 0 0 0999 V2000
4.6296 -0.4637 -0.6399 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0399 1.1110 1.4582 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8941 -0.4231 -0.1052 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7001 -1.6048 1.9524 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3392 -4.1124 1.5798 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9080 -4.9656 -1.4334 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5040 1.0685 -0.2417 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5520 2.5652 0.6720 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3071 -3.2539 -1.8027 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0449 5.7695 -1.4295 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4452 -2.2480 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8284 0.4678 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8408 0.1611 0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4274 -1.7934 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5830 -1.2650 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1485 1.8565 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0424 0.8648 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4931 0.7793 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1862 0.3794 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2842 -3.6165 0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6979 1.0294 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2242 -0.5998 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2570 -2.7060 -1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1342 0.7259 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5804 1.0857 2.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3219 1.7995 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7628 1.6605 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2359 0.8083 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2103 1.1681 2.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1152 -4.5272 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0996 -4.0731 -0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5275 0.1444 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5339 2.7724 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0650 2.2556 -1.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5991 -1.8227 -0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9378 -2.0615 -1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8997 -1.0800 -1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8353 4.0872 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3664 3.5704 -2.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7515 4.4862 -1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0246 -2.3546 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4781 0.5595 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2723 1.1916 2.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9828 2.7361 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9182 0.7146 -0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1442 1.3389 3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9910 -5.5927 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6125 2.4796 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7628 1.5552 -2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8519 -2.5888 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9435 -1.2649 -1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1361 4.7958 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2963 3.8690 -3.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8238 -3.3924 1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6608 -5.8656 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1300 1.8733 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2678 -3.2476 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9343 5.8699 -2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 18 1 0 0 0 0
3 22 1 0 0 0 0
4 15 2 0 0 0 0
5 20 1 0 0 0 0
5 54 1 0 0 0 0
6 31 1 0 0 0 0
6 55 1 0 0 0 0
7 32 1 0 0 0 0
7 56 1 0 0 0 0
8 27 2 0 0 0 0
9 36 1 0 0 0 0
9 57 1 0 0 0 0
10 40 1 0 0 0 0
10 58 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 20 2 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
14 23 2 0 0 0 0
16 33 2 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 24 2 0 0 0 0
17 25 1 0 0 0 0
18 26 2 0 0 0 0
19 22 1 0 0 0 0
19 27 1 0 0 0 0
19 32 2 0 0 0 0
20 30 1 0 0 0 0
21 28 2 0 0 0 0
21 29 1 0 0 0 0
22 35 2 0 0 0 0
23 31 1 0 0 0 0
23 41 1 0 0 0 0
24 28 1 0 0 0 0
24 42 1 0 0 0 0
25 29 2 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
30 31 2 0 0 0 0
30 47 1 0 0 0 0
32 37 1 0 0 0 0
33 38 1 0 0 0 0
33 48 1 0 0 0 0
34 39 2 0 0 0 0
34 49 1 0 0 0 0
35 36 1 0 0 0 0
35 50 1 0 0 0 0
36 37 2 0 0 0 0
37 51 1 0 0 0 0
38 40 2 0 0 0 0
38 52 1 0 0 0 0
39 40 1 0 0 0 0
39 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C30H18O10/c31-16-5-1-15(2-6-16)29-30(28(37)27-21(35)10-18(33)12-25(27)40-29)38-19-7-3-14(4-8-19)23-13-22(36)26-20(34)9-17(32)11-24(26)39-23/h1-13,31-35H
4.3 InChlKey
WJULKDPQRHDJNK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)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
