3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
1.7618 2.6270 -0.6013 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3525 -2.0931 0.2875 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0573 0.6529 -0.9354 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0598 -0.9216 0.4759 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8064 1.4735 0.8068 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0965 -1.1879 1.8459 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0021 0.2552 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1980 -0.7317 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2427 1.3898 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8343 -0.8637 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5307 1.4963 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6995 1.4083 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5584 0.1429 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0996 -1.9217 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7271 0.5100 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9074 0.6161 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8945 1.6256 -0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5270 0.5985 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4147 2.5057 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7782 -0.2565 -1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2524 2.2355 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4603 1.4434 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4493 -2.2876 1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6328 2.2532 1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2872 -1.4681 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7006 -2.6743 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3756 -3.7752 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3666 -3.0528 -0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6308 -2.7824 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0289 -1.7466 -0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3011 2.5958 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0957 -0.0378 -1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0607 3.4684 -0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6369 0.3206 -1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2543 -0.5630 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6240 2.8700 1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1287 -3.1458 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5568 -2.5397 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0500 2.9018 2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2573 -1.3235 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3920 -2.0667 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2389 1.5811 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0035 2.1024 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5591 -4.6376 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3389 -3.4630 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7417 -4.0954 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4671 -3.9479 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9312 -2.2737 -1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6553 -3.2699 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3092 -1.4628 2.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 41 1 0 0 0 0
3 15 1 0 0 0 0
3 42 1 0 0 0 0
4 13 2 0 0 0 0
5 22 1 0 0 0 0
5 43 1 0 0 0 0
6 23 1 0 0 0 0
6 50 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 19 2 0 0 0 0
11 17 1 0 0 0 0
12 18 2 0 0 0 0
12 21 1 0 0 0 0
14 23 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
16 22 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 25 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 24 2 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 26 2 0 0 0 0
25 40 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-6-(2-hydroxyethyl)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one
4.2 InChl
InChI=1S/C22H22O6/c1-12(2)3-4-14-9-13(5-6-17(14)24)16-11-28-19-10-18(25)15(7-8-23)21(26)20(19)22(16)27/h3,5-6,9-11,23-26H,4,7-8H2,1-2H3
4.3 InChlKey
GZPWOHBMFJTLMK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)CCO)O)O)C
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
