3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
-6.6448 -2.3857 -0.1987 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7007 -0.5472 0.1464 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7163 0.9999 0.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9198 -1.6558 -0.5815 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7868 2.1945 -0.7656 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4089 1.7337 1.1735 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8005 0.7527 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1928 0.0934 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2190 -0.0126 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0655 -0.6067 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3807 -1.0496 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8144 1.6814 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4114 1.2213 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4126 -0.1270 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9586 1.0389 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1293 1.2385 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3256 0.4635 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.5689 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4447 0.7408 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3504 0.7771 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3040 -1.3376 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7317 0.0674 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6015 0.2265 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7036 -1.1062 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5549 -1.8881 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6138 -3.0821 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4243 -0.4055 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1171 -0.6655 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2924 -1.3533 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6096 2.7483 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3024 2.2636 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9286 1.9621 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3723 -0.5715 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9119 1.4740 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2801 1.8172 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4403 -1.9891 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6565 -0.8148 -0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6213 -2.9291 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7209 -1.5159 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3356 -2.6547 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6076 -3.0501 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8818 -4.1259 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4910 0.4584 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7962 -2.5848 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 26 1 0 0 0 0
2 14 1 0 0 0 0
2 39 1 0 0 0 0
3 23 1 0 0 0 0
3 43 1 0 0 0 0
4 24 1 0 0 0 0
4 44 1 0 0 0 0
5 15 2 0 0 0 0
6 19 2 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 18 1 0 0 0 0
9 20 2 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
11 14 2 0 0 0 0
12 16 2 0 0 0 0
12 30 1 0 0 0 0
13 17 2 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 22 2 0 0 0 0
18 34 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 35 1 0 0 0 0
21 25 2 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 38 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
4.2 InChl
InChI=1S/C20H18O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h2-11,23-25H,12H2,1H3/b6-2+,7-3+
4.3 InChlKey
FFRFJIZJLZXEJX-YPCIICBESA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)O)O
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
