3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
0.1349 0.4067 -0.1260 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2005 2.3300 -0.3949 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8087 -2.3814 0.1851 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3920 -3.3444 0.3178 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4570 0.5009 -0.1090 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2240 0.2186 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8124 -1.0361 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0250 1.3514 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0017 -0.0334 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4143 1.2237 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2028 -1.1683 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9441 -2.2138 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9564 -0.7004 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5105 -1.9584 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4024 2.7019 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4923 -0.1611 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3989 -0.3861 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3098 -1.3202 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8589 0.8480 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6720 -1.0224 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2212 1.1460 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1278 0.2108 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5823 3.0082 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8548 1.7797 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1545 -2.8204 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4862 2.6499 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0592 3.4028 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1577 3.1216 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8674 -0.1332 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9773 0.6369 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8160 -1.0982 -0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9929 -2.2826 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1745 1.5916 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1512 -3.0868 0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3735 -1.7526 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5071 2.1211 0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1679 2.3515 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2025 3.8650 0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7025 3.3758 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6263 1.8895 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4317 2.5917 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9434 1.8407 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 23 1 0 0 0 0
3 11 1 0 0 0 0
3 34 1 0 0 0 0
4 12 2 0 0 0 0
5 22 1 0 0 0 0
5 24 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 12 1 0 0 0 0
8 10 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 16 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6,8-dimethylchromen-4-one
4.2 InChl
InChI=1S/C19H18O5/c1-10-17(21)16-14(20)9-15(12-5-7-13(22-3)8-6-12)24-19(16)11(2)18(10)23-4/h5-9,21H,1-4H3
4.3 InChlKey
NHMMAMIRMITGRD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C(=C1OC)C)OC(=CC2=O)C3=CC=C(C=C3)OC)O
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 |
| 按叶 |
Eucalyptus Leaf |
Eucalyptus globulus |
| 川射干 |
Iridis Tectori Rhizoma |
- |
| 当归 |
root of Chinese Angelica |
Radix Angelicae sinensis |
| 柠檬桉叶 |
Lemon Eucalyptus Leaf |
Eucalyptus citriodora |
7. 相关靶点
8. 相关疾病
