3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
-1.0612 2.5016 -0.8736 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9644 -0.3598 -2.4334 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5659 1.4540 1.9694 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7019 -1.6722 0.2125 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3984 -1.0110 0.8551 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5107 1.2655 -0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3361 0.7608 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8160 0.6573 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0169 1.3528 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2353 0.5665 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5691 1.2954 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2440 -0.5310 -0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6663 -0.2662 -1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9692 0.6470 0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7779 0.7326 1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4525 -1.0938 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8313 -1.0184 -1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1342 -0.1052 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2195 -0.4621 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5652 -0.9381 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4035 -1.5422 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7909 -2.2334 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3349 1.0419 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5771 2.3597 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4817 1.0174 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2727 -0.3321 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2328 2.2250 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6519 -1.0304 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3706 1.2290 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7357 -2.0230 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1679 -1.6677 -1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6673 -0.0061 2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1892 0.2241 -2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1963 1.3796 2.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7999 -1.8916 2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2805 -2.1954 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7745 -0.5223 1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9569 -2.1026 -0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0820 -3.0402 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7507 -2.5259 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 13 1 0 0 0 0
2 33 1 0 0 0 0
3 14 1 0 0 0 0
3 34 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 19 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
12 16 2 0 0 0 0
12 28 1 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
15 29 1 0 0 0 0
16 19 1 0 0 0 0
16 30 1 0 0 0 0
17 20 2 0 0 0 0
17 31 1 0 0 0 0
18 20 1 0 0 0 0
18 32 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
4.2 InChl
InChI=1S/C17H18O5/c1-21-12-6-3-11(4-7-12)5-8-14(18)17-15(19)9-13(22-2)10-16(17)20/h3-4,6-7,9-10,19-20H,5,8H2,1-2H3
4.3 InChlKey
VVDZZNWYISOIDK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CCC(=O)C2=C(C=C(C=C2O)OC)O
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
7. 相关靶点
8. 相关疾病
