3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
-0.1279 -1.0813 -0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9854 1.8112 0.4011 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2923 -2.8424 1.4055 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0193 2.2809 -0.9929 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6634 2.6755 -0.3737 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9753 -1.4996 -1.5060 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0314 0.4128 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1441 -0.5023 0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4470 -0.8477 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3822 0.5914 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6597 -0.0141 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0532 -0.4023 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5912 -0.3262 1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5599 -1.7655 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2042 1.5470 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2110 -1.9398 0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2169 1.2479 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3308 -0.7153 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0119 -0.3479 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3433 -0.6509 1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4148 -0.8245 -1.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6916 -1.1374 -1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4950 -0.5212 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7336 -1.1919 -2.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0362 0.6868 1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3312 0.3723 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3471 0.9538 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2078 0.1099 -1.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4540 1.7620 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9721 2.3167 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3225 -0.1579 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9000 -1.0315 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7289 0.6341 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7575 -2.9246 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7302 -0.0171 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8367 -0.8080 2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0225 -1.5040 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6792 -0.8725 -2.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4611 -1.5150 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0007 -1.5187 -3.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3793 1.5290 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3572 2.4873 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2321 -2.7114 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9187 1.9541 -1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0952 -0.9166 -2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2606 0.2590 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9498 0.7863 -2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7166 2.0403 0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3524 2.4962 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4460 1.8914 0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0360 -1.7607 -2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4517 2.5842 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7258 2.3369 1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2268 3.0863 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9476 -0.3357 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9821 0.1334 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8800 -1.1087 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 10 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 17 1 0 0 0 0
4 44 1 0 0 0 0
5 15 2 0 0 0 0
6 22 1 0 0 0 0
6 51 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 16 1 0 0 0 0
11 12 1 0 0 0 0
11 17 2 0 0 0 0
12 19 2 0 0 0 0
12 21 1 0 0 0 0
13 23 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
16 34 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 22 2 0 0 0 0
19 35 1 0 0 0 0
20 25 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 24 2 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
23 26 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C25H26O6/c1-13(2)5-7-15-11-16(8-10-18(15)26)25-24(30)23(29)21-20(31-25)12-19(27)17(22(21)28)9-6-14(3)4/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3
4.3 InChlKey
XHCCZOWAHHBCAK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)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 |
| 粗毛甘草 |
Hirsute Licorice |
Glycyrrhiza aspera |
| 甘草 |
Root of Ural Licorice |
Radix Glycyrrhizae |
7. 相关靶点
8. 相关疾病
