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
1.8528 -1.1298 0.6790 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0042 1.7617 -1.6038 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1921 1.0914 2.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0813 -0.5879 -1.4529 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5588 -2.3027 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0755 -2.0624 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4108 -0.8937 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5009 0.2642 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2918 0.0807 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9668 -2.7592 -1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2782 -3.3870 1.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4589 1.1728 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8457 1.5471 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8165 2.4468 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0079 2.6336 -0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2109 1.0158 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0452 0.7293 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2104 0.5503 1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4908 0.2510 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4833 -0.2660 -0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6773 0.4930 1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6955 -0.5488 -1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8896 0.2103 0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8986 -0.3105 -0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6058 -2.9623 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4478 -1.8236 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3021 -1.1867 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4582 -0.6133 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8941 -2.9620 -1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0535 -1.9866 -1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4574 -3.6673 -1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6343 -3.0732 2.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2010 -3.5619 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7607 -4.3355 1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1749 3.3022 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2724 3.6315 -1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0720 2.7054 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9402 0.6891 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2565 0.6250 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5719 -0.4876 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6867 0.8998 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6894 -0.9592 -2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8236 0.3980 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9002 -0.9407 -2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 13 1 0 0 0 0
2 37 1 0 0 0 0
3 16 2 0 0 0 0
4 24 1 0 0 0 0
4 44 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 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 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C20H20O4/c1-20(2)12-11-16-18(23)10-8-15(19(16)24-20)17(22)9-5-13-3-6-14(21)7-4-13/h3-10,21,23H,11-12H2,1-2H3/b9-5+
4.3 InChlKey
SEDVPKQZRCGYNR-WEVVVXLNSA-N
4.4 Canonical SMILES
CC1(CCC2=C(C=CC(=C2O1)C(=O)C=CC3=CC=C(C=C3)O)O)C
4.5 lsomeric SMILES
CC1(CCC2=C(C=CC(=C2O1)C(=O)/C=C/C3=CC=C(C=C3)O)O)C
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
