3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 0 0 0 0 0 0999 V2000
-0.6360 -1.6334 -0.6773 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9634 -0.5326 -1.1283 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8369 2.9594 -0.2868 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6445 2.2761 -0.0882 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8104 1.0392 0.7442 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6478 -1.0750 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3916 1.2174 -0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0486 0.6862 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3332 -0.6632 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6765 -0.1329 -0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0774 1.6317 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9596 -2.5206 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5010 2.2213 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3487 1.0986 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3660 0.0114 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2568 -3.2596 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9312 -1.2399 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1089 2.4391 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7904 0.2809 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6231 -4.3362 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3916 2.2677 1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2819 0.2727 1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6549 0.5448 -1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9733 -5.0260 1.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4545 -4.9425 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9322 2.5043 2.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4174 1.7931 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6318 0.5275 1.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0049 0.7997 -0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4934 0.7909 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1777 -2.9780 -1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8472 -2.6136 -1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2183 1.9701 -1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1173 3.1935 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1007 -2.8696 0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5780 -2.1087 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4136 2.7922 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5864 0.1074 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1007 3.1176 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6230 0.0698 2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2891 0.5560 -2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8347 -4.5566 2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1313 -4.9845 2.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2245 -6.0752 1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0385 -4.3433 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7423 -5.9142 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3708 -5.1095 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3758 1.5861 2.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1447 2.8223 3.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6982 3.2861 2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1388 1.9041 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6597 0.7414 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3406 2.3726 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0065 0.5195 2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6656 1.0037 -1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2576 1.2004 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 38 1 0 0 0 0
3 11 1 0 0 0 0
3 39 1 0 0 0 0
4 14 2 0 0 0 0
5 30 1 0 0 0 0
5 56 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 21 2 0 0 0 0
18 37 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
22 40 1 0 0 0 0
23 29 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 30 2 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C25H26O5/c1-14(2)5-11-18-22(27)19(12-6-15(3)4)25-21(23(18)28)24(29)20(13-30-25)16-7-9-17(26)10-8-16/h5-10,13,26-28H,11-12H2,1-4H3
4.3 InChlKey
UCHYSPNEUSDFQR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)CC=C(C)C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 甘草 |
Root of Ural Licorice |
Radix Glycyrrhizae |
| 海桐皮 |
bark of Oriental Variegated Coralbean |
Cortex erythrie |
| 苦檀子 |
Thickfruit Millettia |
Millettia pachycarpa |
| 攀援鱼藤 |
Climbing Jewelvine |
Derris scandens |
| 三小叶山豆根 |
Trifoliate Euchresta |
Euchresta japonica |
7. 相关靶点
8. 相关疾病
