3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 0 0 0 0 0 0999 V2000
-0.1955 2.3671 0.4827 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4772 -2.0026 -0.4866 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3870 3.2656 0.9676 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2908 -4.0931 -0.9485 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5830 0.9160 -0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7979 -0.5378 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1455 1.2422 -1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3943 2.1702 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9874 -0.8993 1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9858 2.5705 -0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8703 1.5135 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5740 0.4645 -2.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0349 -0.2347 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7330 -0.6668 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1631 1.9698 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1235 -1.9213 1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6425 0.1926 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2479 1.0962 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1252 -1.1849 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4062 -2.1263 2.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7708 -2.9227 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8747 -2.4483 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5050 -2.9295 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6126 4.1991 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2158 1.1244 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9355 1.5870 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6114 -1.2054 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8574 -0.6658 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8541 2.7155 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1564 -0.2485 1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9765 3.6463 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5495 2.0888 -1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8071 1.0016 -2.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3624 0.2435 -2.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1609 -0.4886 -1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3608 -0.1805 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2544 1.4603 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1404 -0.8523 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3230 -2.0659 2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6796 -1.3760 3.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6462 -3.1113 2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9966 -3.9355 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3064 -2.7806 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6999 -2.8685 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6834 -3.1632 -0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7495 4.2415 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5128 3.9314 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7588 5.1878 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
3 15 1 0 0 0 0
3 24 1 0 0 0 0
4 23 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
9 16 2 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 22 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methoxychromen-2-one
4.2 InChl
InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)10-11-23-19-13-17-16(12-18(19)22-4)8-9-20(21)24-17/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+
4.3 InChlKey
NLNMITFNBJXRRP-XNTDXEJSSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCOC1=C(C=C2C=CC(=O)OC2=C1)OC)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/COC1=C(C=C2C=CC(=O)OC2=C1)OC)/C)C
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 |
| 枸橘核 |
Trifoliate-orange Seed |
Poncirus trifoliata |
| 黄蒿 |
Virg ate Wormwood |
Artemisia scoparia [Syn. Artemisia capillaris var. |
| 远东九里香 |
Siamense Common Jasminorange |
Murraya siamensis |
| 枳实 |
immature fruit of Seville orange |
Fructus Aurantii Immaturus |
7. 相关靶点
8. 相关疾病
