3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-1.3581 -0.7177 0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4730 2.2225 0.4613 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0917 3.1202 0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9701 -2.5170 0.6628 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5872 -0.9698 -0.6407 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1887 0.3809 0.4148 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7907 1.6661 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5302 0.8105 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0217 -0.4736 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3487 1.9768 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6319 0.0202 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9023 0.9845 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7231 -0.1334 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8072 -1.5882 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1779 -1.4168 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1937 0.0388 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5400 -0.0946 1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0515 -0.1976 -1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9715 0.0750 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8693 -0.4277 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3808 -0.5307 -1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2897 -0.6457 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2290 -0.3520 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9466 -0.2855 -2.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0421 -0.9454 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0598 0.5120 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4132 2.5023 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8714 1.5814 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3855 -2.5897 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3948 0.9626 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5542 -0.7422 1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2278 0.0721 2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3566 -0.1245 -2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4508 0.5185 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5728 -0.5157 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6953 -0.7005 -2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3747 2.1920 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8849 -2.3128 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3096 0.1363 -2.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8389 0.3434 -1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2505 -1.2876 -2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6558 -0.7279 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1058 -2.0319 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0607 -0.5414 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7019 -1.0842 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 12 1 0 0 0 0
2 37 1 0 0 0 0
3 10 2 0 0 0 0
4 15 1 0 0 0 0
4 38 1 0 0 0 0
5 22 1 0 0 0 0
5 45 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 13 2 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
14 29 1 0 0 0 0
16 19 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
18 21 2 0 0 0 0
18 33 1 0 0 0 0
19 23 2 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3/t17-/m0/s1
4.3 InChlKey
YHWNASRGLKJRJJ-KRWDZBQOSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)O)C
4.5 lsomeric SMILES
CC(=CCC1=C(C2=C(C=C1O)O[C@@H](CC2=O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 啤酒花 |
European Hop Female-flower |
Humulus lupulus |
| 破故纸 |
fruit of Malaytea scurfpea |
Fructus Psoraleae Corylifoliae |
7. 相关靶点
8. 相关疾病
