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
0.5356 -1.3761 1.8993 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6400 0.9827 -1.7647 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0827 -2.1838 0.8360 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1618 1.3313 -1.1304 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8721 2.7299 0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5418 -0.1653 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8589 -0.5911 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8626 0.2084 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6675 0.0866 -0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6083 -1.0887 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1746 0.8643 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2703 0.5351 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0711 -0.3300 -1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9255 -1.5152 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4103 0.9221 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8004 -1.7654 1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1672 0.3003 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6377 -0.7020 1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4586 0.3028 -1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4306 2.0527 1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6636 2.1093 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9282 0.7840 -0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6737 2.6745 1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3374 -0.6688 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2223 0.7308 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4946 -1.9877 -0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0193 1.8852 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9899 -0.5607 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3912 -2.9000 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7495 -2.6649 -1.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6032 -1.2654 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7650 -0.0319 -2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8538 -2.4857 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9707 -0.6261 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3845 -1.0144 2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0943 1.0681 -1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9725 -0.1584 -2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6692 2.5064 1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4270 1.7480 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8646 3.5992 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9149 -0.2316 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7761 1.4172 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8431 -1.7219 0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4112 2.7925 0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4013 1.6522 1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8663 2.1056 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5573 -1.3104 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9923 -0.3631 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1093 -1.0021 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5576 2.1047 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1313 -3.3680 -0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8055 -3.6864 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9334 -2.3557 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3573 -2.6703 -2.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7792 -2.2130 -2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5336 -3.7066 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 42 1 0 0 0 0
3 14 1 0 0 0 0
3 43 1 0 0 0 0
4 12 2 0 0 0 0
5 21 1 0 0 0 0
5 50 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 18 2 0 0 0 0
10 16 1 0 0 0 0
11 17 2 0 0 0 0
11 20 1 0 0 0 0
13 22 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 21 2 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 24 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 23 2 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
22 25 2 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 26 2 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C25H26O5/c1-14(2)5-7-17-11-16(8-10-20(17)26)19-13-30-22-12-21(27)18(9-6-15(3)4)24(28)23(22)25(19)29/h5-6,8,10-13,26-28H,7,9H2,1-4H3
4.3 InChlKey
HTAZIHDXIUPDQP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)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 |
| 白羽扇豆 |
White Lupin |
Lupinus albus |
| 苦檀子 |
Thickfruit Millettia |
Millettia pachycarpa |
| 攀援鱼藤 |
Climbing Jewelvine |
Derris scandens |
| 天山竹子 |
Dulcin Garcinia |
Garcinia dulcis |
7. 相关靶点
8. 相关疾病
