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
1.8202 0.8570 0.4392 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7374 -1.8038 0.9153 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8571 -3.7868 -0.9470 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2528 -2.2799 -1.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5399 1.0988 -2.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4309 -0.3593 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7625 -0.4655 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7755 -1.4626 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2511 0.0145 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6370 0.2952 -0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4731 0.7133 1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3672 -1.3280 -0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4361 -1.6784 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4482 -2.6787 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0049 -0.1460 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6917 -0.4116 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5143 0.9761 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7802 -2.7825 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1214 -0.9122 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8955 1.2676 -1.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8600 1.7363 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2633 0.8261 -1.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2086 1.5329 -2.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5069 3.0347 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8895 -0.1030 0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6367 0.0342 2.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9307 4.0027 -0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6084 3.6268 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4472 0.8603 3.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4690 -0.6784 2.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8702 1.1090 2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4003 0.4033 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4878 -1.1710 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1762 1.9895 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3030 -3.7293 -0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8216 -1.2410 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7622 -1.8542 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0869 1.8256 -2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5182 1.3639 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3954 2.2923 -3.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7508 0.4301 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0353 -2.7126 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9441 -3.5944 -1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0572 4.3906 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4747 4.8437 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5884 3.5278 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1713 4.3499 1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7826 4.1627 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1449 2.9196 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5232 1.7996 -2.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8214 1.6293 3.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2768 1.3648 2.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8701 0.2288 3.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9824 -1.4185 2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7109 0.0504 3.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8024 -1.2155 3.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 17 1 0 0 0 0
2 13 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 22 1 0 0 0 0
5 50 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 17 2 0 0 0 0
10 16 2 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
13 18 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 22 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 25 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 24 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
23 40 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
25 26 2 0 0 0 0
25 41 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]-8-(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)19-13-30-25-18(9-6-15(3)4)21(27)12-22(28)23(25)24(19)29/h5-6,8,10-13,26-28H,7,9H2,1-4H3
4.3 InChlKey
FXJPTJQFJYNFKC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C(=CC(=C3C2=O)O)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 |
| 黄羽扇豆 |
Yellow Lupin |
Lupinus luteus |
| 天山竹子 |
Dulcin Garcinia |
Garcinia dulcis |
| 小精豆 |
Small Gorse |
Ulex minor |
7. 相关靶点
8. 相关疾病
