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
-0.0043 1.5088 0.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8070 -2.2099 -0.4502 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6822 2.1278 0.2938 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8929 -4.2804 -0.8010 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2894 1.9908 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9558 0.6216 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7766 1.9329 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9602 2.5579 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4648 2.5753 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3543 -0.3710 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2181 0.9730 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5360 -0.0545 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1946 1.1300 -1.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6223 -0.8566 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0127 -1.2853 0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3321 1.8116 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5966 1.3070 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7476 -0.0352 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2245 -1.2834 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6605 -1.7939 2.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7144 -2.2496 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4076 -2.5637 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7406 -3.1016 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9435 1.5482 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6502 2.4391 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6167 2.6633 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7855 0.0031 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0414 0.7754 -0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4252 3.1201 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1338 3.5237 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0416 2.5365 -0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7078 0.5412 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1060 1.1502 -2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5805 1.5042 -2.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4749 0.0767 -1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2298 2.8587 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6980 -0.4916 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7663 -0.9171 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5921 -2.0277 2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8804 -1.0637 2.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2275 -2.7034 2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2686 -3.1813 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9834 -1.8813 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6491 -2.4881 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4258 -3.2558 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6935 2.3425 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9624 1.1864 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2289 0.7711 0.6814 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 14 1 0 0 0 0
2 23 1 0 0 0 0
3 17 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 12 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 13 1 0 0 0 0
8 9 1 0 0 0 0
8 29 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 14 2 0 0 0 0
10 19 1 0 0 0 0
11 16 2 0 0 0 0
12 15 2 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
17 18 2 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
5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxychromen-2-one
4.2 InChl
InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)10-11-23-18-12-16(22-4)13-19-17(18)8-9-20(21)24-19/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+
4.3 InChlKey
WXUOSNJWDJOHGW-XNTDXEJSSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCOC1=CC(=CC2=C1C=CC(=O)O2)OC)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/COC1=CC(=CC2=C1C=CC(=O)O2)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 |
| 羌活 |
Root and rhizome of Incised Notoptergium |
Radix et Rhizoma Notopterygii |
7. 相关靶点
8. 相关疾病
