3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 0 0 0 0 0 0999 V2000
3.4653 1.3450 0.6038 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9491 1.9526 -0.2528 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3846 0.9617 -0.2269 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5913 -1.7862 0.1304 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9152 0.1434 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1545 -0.7165 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6558 -0.4353 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3925 -0.1262 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4102 0.3741 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1101 -0.0925 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6184 -0.9966 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8898 0.7402 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4064 0.0009 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8740 0.0114 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5468 0.6480 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0094 0.7961 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9608 -1.3596 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2659 0.1934 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3699 -1.1858 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2173 -1.9622 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9343 1.4939 0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7664 0.2369 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0848 1.1586 -0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9803 -1.7325 0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3244 -0.7946 -1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4883 -1.4551 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7745 -0.4703 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2177 -0.0272 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5862 0.8793 0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2280 -0.0846 -1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9497 -1.1226 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8399 -1.0923 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4686 -2.0000 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4919 -0.5555 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3610 -1.0578 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5355 1.7186 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9372 1.8716 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0927 -1.9998 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2922 -3.0365 0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2757 -1.1095 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2244 2.1801 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1990 0.6909 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8412 2.0494 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 12 2 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 19 1 0 0 0 0
4 40 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
13 15 2 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 20 2 0 0 0 0
17 38 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 39 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(4-hydroxy-3-methoxyphenyl)dec-1-ene-3,5-dione
4.2 InChl
InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-11,20H,3-6,12H2,1-2H3/b9-7+
4.3 InChlKey
JUKHKHMSQCQHEN-VQHVLOKHSA-N
4.4 Canonical SMILES
CCCCCC(=O)CC(=O)C=CC1=CC(=C(C=C1)O)OC
4.5 lsomeric SMILES
CCCCCC(=O)CC(=O)/C=C/C1=CC(=C(C=C1)O)OC
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
