3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-5.8600 1.3943 -0.3764 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2834 -1.0454 -2.3634 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2905 -0.1797 2.3576 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4300 1.4284 -0.2560 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9899 -2.5426 0.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2767 -0.6182 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8595 -0.5077 -1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8630 -0.0718 1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9894 -1.3417 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7563 -0.4815 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6780 0.7307 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0707 0.1726 -1.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0741 0.6084 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2655 -0.5522 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4692 -1.1513 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8549 0.7455 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8923 -1.0668 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2256 0.8021 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0896 1.3873 -0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1269 -0.4249 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4256 1.9402 0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5507 0.7745 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5420 0.2682 -2.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5040 1.0234 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1505 0.5075 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5135 -2.2152 0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0022 1.2292 -1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8337 -2.0223 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1617 2.3410 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9682 -0.9350 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4689 -1.5198 -2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8521 0.2673 3.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6830 1.1560 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3619 2.4321 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7804 2.7104 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7579 -0.1867 -0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4318 0.6774 1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4243 1.4123 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 21 1 0 0 0 0
2 7 1 0 0 0 0
2 31 1 0 0 0 0
3 8 1 0 0 0 0
3 32 1 0 0 0 0
4 18 1 0 0 0 0
4 22 1 0 0 0 0
5 9 2 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 12 1 0 0 0 0
8 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
14 15 2 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 19 1 0 0 0 0
16 27 1 0 0 0 0
17 20 2 0 0 0 0
17 28 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C17H16O5/c1-21-12-6-3-11(4-7-12)5-8-14(18)17-15(19)9-13(22-2)10-16(17)20/h3-10,19-20H,1-2H3/b8-5+
4.3 InChlKey
NXHNEWMDVUHUCV-VMPITWQZSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2O)OC)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2O)OC)O
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
