3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 65 0 1 0 0 0 0 0999 V2000
4.6744 -0.6546 0.3605 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3662 3.0314 0.9154 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5755 0.9656 -2.0453 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1352 -1.0526 -1.5212 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7165 -0.3913 0.5935 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3489 -4.4674 1.2508 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2895 3.4918 -0.9801 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6271 0.8690 2.6349 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5453 2.7138 -2.0387 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8478 -3.9931 -0.1919 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7757 0.7676 0.1893 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3404 1.1150 -1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4014 1.3725 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9027 -0.7924 -0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7015 0.4859 -1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8679 -1.3018 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3650 1.0440 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1714 2.2586 1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0951 -1.5057 -0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0136 -2.5448 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8690 2.4869 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0988 1.6011 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9053 2.8158 1.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2426 -2.7387 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2028 -3.2596 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5395 1.5655 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4608 2.1886 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6598 0.4825 0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4405 2.4230 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5794 1.1047 1.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6785 0.2503 1.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5879 1.7860 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7111 -0.1810 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7052 0.8202 -1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7968 -1.1812 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1117 -0.7747 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5072 -2.5328 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1369 -1.7194 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5324 -3.4778 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8472 -3.0711 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4474 1.1505 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4381 2.2010 -1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7240 0.7301 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5215 0.3500 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9684 2.5245 2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2067 -2.9531 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3152 1.3390 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7319 3.5050 2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1699 -3.2952 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7754 -0.5956 2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4891 0.9574 -1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9492 -0.1627 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2309 -4.8212 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3569 0.2735 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4879 -2.8661 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0288 3.5486 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8731 0.0769 3.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1592 -1.3969 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2937 -4.5276 -0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4683 -4.8762 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 21 1 0 0 0 0
2 27 1 0 0 0 0
3 15 2 0 0 0 0
4 19 1 0 0 0 0
4 52 1 0 0 0 0
5 28 1 0 0 0 0
5 33 1 0 0 0 0
6 25 1 0 0 0 0
6 53 1 0 0 0 0
7 29 1 0 0 0 0
7 56 1 0 0 0 0
8 30 1 0 0 0 0
8 57 1 0 0 0 0
9 32 2 0 0 0 0
10 40 1 0 0 0 0
10 60 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
12 15 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
16 20 2 0 0 0 0
17 22 1 0 0 0 0
17 44 1 0 0 0 0
18 23 2 0 0 0 0
18 45 1 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
20 46 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 25 2 0 0 0 0
24 49 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
26 32 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
30 31 2 0 0 0 0
31 50 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 51 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 54 1 0 0 0 0
37 39 2 0 0 0 0
37 55 1 0 0 0 0
38 40 2 0 0 0 0
38 58 1 0 0 0 0
39 40 1 0 0 0 0
39 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C30H20O10/c31-16-5-1-14(2-6-16)24-12-21(35)28-26(40-24)13-22(36)30(29(28)37)38-18-7-3-15(4-8-18)23-11-20(34)27-19(33)9-17(32)10-25(27)39-23/h1-10,12-13,23,31-33,36-37H,11H2
4.3 InChlKey
DZUMWIOUSTYKKH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)OC4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)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
