3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
0.0662 3.9068 -0.4095 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2074 -0.3761 -0.2734 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6961 1.1683 -0.5967 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9330 -3.3985 0.4152 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2941 -3.6596 0.4695 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4386 -4.1652 0.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0507 0.2939 -0.4499 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1701 4.0161 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7213 2.5954 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9246 1.7581 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4354 0.3864 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1473 4.8066 -0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9148 4.7692 1.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5461 -0.6638 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8101 0.1564 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0312 -1.9381 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4073 -2.1725 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2948 -1.1206 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0720 -3.0272 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7011 -1.4010 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0270 3.1834 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3645 -2.6705 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1026 -0.9570 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7670 -1.0178 -1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7660 -0.4759 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0935 -0.5979 -1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0928 -0.0560 0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7565 -0.1171 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6681 0.7742 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6932 2.6905 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1062 2.0373 1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9908 1.6939 -1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6243 2.2576 -1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1563 4.8219 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1938 4.4120 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8079 5.8443 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2839 5.6503 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4280 4.1467 2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8597 5.1034 2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3661 -1.3029 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2997 3.6663 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7696 2.1342 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9436 3.1741 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6013 0.8222 -0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2272 -4.0487 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2632 -1.3896 -2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2601 -0.4215 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1905 -3.2973 0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6054 -0.6473 -2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5470 0.3071 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6939 1.0570 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1723 1.6763 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7347 -0.0096 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 44 1 0 0 0 0
4 17 1 0 0 0 0
4 45 1 0 0 0 0
5 22 1 0 0 0 0
5 48 1 0 0 0 0
6 19 2 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
15 18 2 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
18 40 1 0 0 0 0
19 22 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 49 1 0 0 0 0
27 28 1 0 0 0 0
27 50 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
4. 国际命名与标识
4.1 IUPAC Name
3,5,7-trihydroxy-8-(3-methoxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C22H24O7/c1-22(2,28-4)10-9-14-15(23)11-16(24)17-18(25)19(26)20(29-21(14)17)12-5-7-13(27-3)8-6-12/h5-8,11,23-24,26H,9-10H2,1-4H3
4.3 InChlKey
YUCRNUHJPUHOKK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)OC)O)OC
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 |
| 淫羊藿 |
Epimrdii Herba |
- |
7. 相关靶点
8. 相关疾病
