3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
4.2044 -0.6394 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5969 -0.1526 0.0066 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3607 3.6806 -0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2605 3.9002 0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6348 -1.9966 -0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1197 -2.0788 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7696 -0.4504 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0554 0.1015 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7260 -2.6547 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6580 0.4104 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6253 -1.9005 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8741 -2.5589 1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8559 -2.5517 -1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8432 1.7952 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2318 1.4886 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1281 2.3385 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3336 2.6788 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7073 0.6747 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6506 2.0149 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9818 -0.0169 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5999 -0.3475 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5977 -0.3551 1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8263 -1.0122 -1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8241 -1.0199 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4384 -1.3484 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6189 -3.7368 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6420 -2.3549 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3897 -2.1944 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9282 -3.6519 1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8962 -2.1625 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8777 -2.1553 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9091 -3.6445 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3584 -2.1822 -2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2360 1.9069 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5358 2.6414 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5248 4.1714 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1359 -0.0935 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1318 -0.1070 2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2999 -1.2656 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2903 -1.2763 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9112 -2.1497 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 16 1 0 0 0 0
3 36 1 0 0 0 0
4 17 2 0 0 0 0
5 25 1 0 0 0 0
5 41 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
9 26 1 0 0 0 0
10 14 2 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 34 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 35 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
4.2 InChl
InChI=1S/C20H16O5/c1-20(2)8-7-13-17(25-20)10-15(23)18-14(22)9-16(24-19(13)18)11-3-5-12(21)6-4-11/h3-10,21,23H,1-2H3
4.3 InChlKey
YEUHAZULDUVZLA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)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 |
| 柠檬 |
Lemon Equivalent plant: Citrus limonia |
Citrus limon |
| 桑白皮 |
Cortex Mori |
- |
| 月季花 |
Chinese rose flower |
Flos Rosae chinensis |
7. 相关靶点
8. 相关疾病
