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
-2.8937 -3.1769 -0.2674 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3839 0.9776 -0.3341 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1999 -1.8004 3.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3423 -1.1626 -3.1794 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5416 0.4180 2.9799 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9257 -3.0535 -0.3691 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8859 0.8501 1.4577 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5683 0.7156 -0.6646 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4253 3.0298 1.4370 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6848 4.5883 -1.4550 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5768 -3.6301 0.1014 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4026 -3.5914 1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5207 -2.9655 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5259 -1.7005 -0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6969 -2.2167 2.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5590 -2.3086 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6772 -1.4176 1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2367 -1.9535 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6419 -1.0205 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6345 -3.0149 -2.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5561 0.3338 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4127 -1.7495 -2.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3323 -2.4067 -2.9616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6349 0.9749 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0716 -0.1582 1.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8091 -1.7293 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2186 -1.2400 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8052 0.2690 0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8881 -1.0858 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6159 0.0171 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0400 0.5588 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5177 2.4038 0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2667 2.3223 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2355 3.0499 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0315 2.9166 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5517 3.9881 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7459 2.4095 -1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7782 4.5490 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9724 2.9702 -1.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4886 4.0400 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5471 -4.6934 -0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3991 -3.9072 1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1255 -4.2686 2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6784 -2.2576 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4697 -3.5265 -2.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2307 -2.4534 -4.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6676 -1.6572 -1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7995 -1.6351 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3455 1.5405 1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1523 4.1074 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0915 -1.3015 -4.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8194 -0.1247 3.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8043 -3.3684 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0407 4.3987 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3650 1.5809 -2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7129 1.7869 1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7164 1.5649 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1780 5.3790 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5160 2.5650 -2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0373 4.1115 -2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 21 1 0 0 0 0
2 33 1 0 0 0 0
3 15 2 0 0 0 0
4 22 1 0 0 0 0
4 51 1 0 0 0 0
5 25 1 0 0 0 0
5 52 1 0 0 0 0
6 26 1 0 0 0 0
6 53 1 0 0 0 0
7 28 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 16 2 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 22 2 0 0 0 0
15 17 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 25 2 0 0 0 0
18 27 2 0 0 0 0
19 21 1 0 0 0 0
19 26 2 0 0 0 0
20 23 2 0 0 0 0
20 45 1 0 0 0 0
21 24 2 0 0 0 0
22 23 1 0 0 0 0
23 46 1 0 0 0 0
24 28 1 0 0 0 0
24 32 1 0 0 0 0
25 31 1 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
27 47 1 0 0 0 0
28 29 2 0 0 0 0
29 48 1 0 0 0 0
30 31 2 0 0 0 0
31 49 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 50 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
8-[5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C30H20O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-10,12,25,31-36H,11H2
4.3 InChlKey
JVBCTBWKMWXQQO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)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
