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
-0.1466 -1.4107 0.9579 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2035 2.0013 0.6448 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0041 -2.4190 -1.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8138 3.6223 0.4864 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9804 -1.4431 0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0444 -0.5865 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6826 -0.7085 1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4819 -1.0641 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5845 -0.0677 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1573 -0.4123 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6512 -0.2057 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7952 0.4810 2.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1003 -1.0103 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7995 0.6768 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2147 -1.5099 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5583 1.2072 -1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5279 0.2922 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9414 -1.9096 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9638 0.2624 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9760 2.4060 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0671 1.5299 -2.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3389 1.5186 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4550 2.4717 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4603 -3.7221 -1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7862 -2.3385 0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3822 -1.8051 1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3809 0.2068 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9258 -1.2164 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4600 -1.9201 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2577 -0.8450 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1020 0.0664 1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0197 0.3311 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4805 1.2259 1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8597 1.0100 2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1873 0.1620 3.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9166 1.0152 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5376 -2.9045 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6374 -0.4138 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3888 2.1618 0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7462 2.9678 -1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1179 3.0675 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7598 0.6364 -3.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2034 2.2010 -2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8568 2.0222 -3.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3170 1.8755 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2218 -4.3108 -1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5795 -3.7001 -2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2688 -4.2305 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 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 14 2 0 0 0 0
11 15 1 0 0 0 0
11 19 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 17 2 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
15 18 2 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]-5-methoxychromen-2-one
4.2 InChl
InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)10-11-23-16-12-18(22-4)17-8-9-20(21)24-19(17)13-16/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+
4.3 InChlKey
ORBVONLAJRGOAY-XNTDXEJSSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCOC1=CC2=C(C=CC(=O)O2)C(=C1)OC)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/COC1=CC2=C(C=CC(=O)O2)C(=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
7. 相关靶点
8. 相关疾病
