3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 67 0 1 0 0 0 0 0999 V2000
2.4988 0.3529 -0.1131 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7148 0.1075 -0.3099 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6160 -0.1729 2.5019 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7097 -4.3386 -0.2893 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1649 -2.7379 2.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5775 -1.9109 -3.0103 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3888 -2.9185 0.4122 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1265 -1.1772 1.2667 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7192 3.3545 1.3968 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4078 6.3849 -1.4216 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6944 -1.0927 -1.0984 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8613 1.3879 0.8143 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8421 -0.9003 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3545 1.3400 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1170 -1.9698 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2831 -1.3117 -1.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8789 -1.1429 1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1812 -2.2907 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0507 -1.7374 -1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6900 -0.0077 1.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2463 -1.5361 -0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4729 2.7237 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5827 -2.0214 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4075 -3.2736 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9120 -0.6071 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1706 -2.4476 1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9496 0.3760 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0201 -1.2892 -2.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3167 -1.7155 -2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4286 -3.5111 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2797 -1.4913 -3.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5139 3.5161 0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0747 3.1604 -0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1526 -0.2599 1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2168 1.7062 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4543 2.0549 1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4215 1.0750 1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1560 4.7467 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7168 4.3910 -1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7575 5.1842 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3596 -0.9362 -1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2814 1.2276 1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6144 2.1166 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9812 1.4640 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5698 -2.4750 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1870 -3.1947 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4460 -1.5418 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8170 -1.1157 -3.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6502 -4.5297 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4695 -1.4711 -4.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0360 3.1889 1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8150 2.5519 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4620 2.4682 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3844 1.3532 1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4078 5.3600 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1907 4.7191 -2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0548 -5.1571 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2012 -3.6989 2.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5599 -1.8590 -3.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8584 -2.0542 0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9417 3.8957 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9214 6.5276 -2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 27 1 0 0 0 0
3 20 2 0 0 0 0
4 24 1 0 0 0 0
4 57 1 0 0 0 0
5 26 1 0 0 0 0
5 58 1 0 0 0 0
6 29 1 0 0 0 0
6 59 1 0 0 0 0
7 23 2 0 0 0 0
8 34 1 0 0 0 0
8 60 1 0 0 0 0
9 36 1 0 0 0 0
9 61 1 0 0 0 0
10 40 1 0 0 0 0
10 62 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
12 42 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 20 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
16 21 2 0 0 0 0
16 28 1 0 0 0 0
17 20 1 0 0 0 0
17 26 2 0 0 0 0
18 23 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 29 2 0 0 0 0
21 47 1 0 0 0 0
22 32 2 0 0 0 0
22 33 1 0 0 0 0
23 25 1 0 0 0 0
24 30 2 0 0 0 0
25 27 1 0 0 0 0
25 34 2 0 0 0 0
26 30 1 0 0 0 0
27 35 2 0 0 0 0
28 31 2 0 0 0 0
28 48 1 0 0 0 0
29 31 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
32 38 1 0 0 0 0
32 51 1 0 0 0 0
33 39 2 0 0 0 0
33 52 1 0 0 0 0
34 37 1 0 0 0 0
35 36 1 0 0 0 0
35 53 1 0 0 0 0
36 37 2 0 0 0 0
37 54 1 0 0 0 0
38 40 2 0 0 0 0
38 55 1 0 0 0 0
39 40 1 0 0 0 0
39 56 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)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C30H22O10/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/h1-10,24-25,31-36H,11-12H2
4.3 InChlKey
ULTQJSQDLWNWTR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(OC2=C(C(=CC(=C2C1=O)O)O)C3=C(C=CC(=C3)C4CC(=O)C5=C(C=C(C=C5O4)O)O)O)C6=CC=C(C=C6)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
