3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
0.0526 0.1957 -0.0532 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4530 1.7254 -0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6391 -2.9429 0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5899 -3.1540 0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1369 -3.7007 0.0277 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3007 0.9588 -0.1005 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6879 2.3618 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1836 0.9510 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2827 -0.1143 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8040 3.4608 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9233 2.6276 -1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7539 -1.4249 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5557 0.6995 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8160 2.6646 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1273 -1.6809 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0263 -0.6137 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7828 -2.5296 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9722 -0.8412 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6497 -2.1471 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3688 -0.3708 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4660 3.0496 1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2240 -0.6948 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8351 0.3997 -1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5453 -0.2483 0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1565 0.8463 -1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0116 0.5224 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3981 3.4404 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4326 3.4742 -0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3307 4.4547 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5691 2.4084 -2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0178 2.0285 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6205 3.6788 -1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3190 2.5429 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0955 -0.8129 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9498 3.2233 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0603 3.1981 0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3542 1.3602 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9261 -3.5996 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8780 -1.2866 1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1827 0.6584 -1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1108 -4.0002 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2062 -0.5019 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5076 1.4455 -1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4511 1.4768 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 13 1 0 0 0 0
2 37 1 0 0 0 0
3 15 1 0 0 0 0
3 38 1 0 0 0 0
4 19 1 0 0 0 0
4 41 1 0 0 0 0
5 17 2 0 0 0 0
6 26 1 0 0 0 0
6 44 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 12 2 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 16 1 0 0 0 0
14 21 2 0 0 0 0
14 33 1 0 0 0 0
15 16 2 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(2-methylbut-3-en-2-yl)chromen-4-one
4.2 InChl
InChI=1S/C20H18O6/c1-4-20(2,3)15-13(23)9-12(22)14-16(24)17(25)18(26-19(14)15)10-5-7-11(21)8-6-10/h4-9,21-23,25H,1H2,2-3H3
4.3 InChlKey
GHPQDENIZBUDAA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C=C)C1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)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
