3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 0 0 0 0 0 0999 V2000
5.9086 2.5887 -0.9267 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1155 2.5500 0.7683 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3274 1.5091 -0.0864 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4876 1.3673 -0.0659 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2702 -3.2555 0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4075 -3.2031 0.0657 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8909 -0.7850 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9858 -0.8261 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9757 1.3017 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8180 0.5240 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1380 1.2450 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1901 0.7594 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9581 0.5013 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3291 0.6511 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0891 -1.3380 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1604 -1.4304 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2469 -0.5604 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3403 -0.6866 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6675 -1.6064 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7391 -1.6116 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4184 -1.1108 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5058 -1.0847 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1777 -1.8764 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3166 -1.9824 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0140 -1.2543 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6424 3.5949 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8579 3.0818 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5269 0.8796 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7941 2.0580 -1.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8993 0.9754 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0278 0.9285 0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1482 -2.3643 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1851 -2.4709 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1538 -1.0473 0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2646 -1.1558 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8493 -2.6768 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8723 -2.6911 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2632 -0.0343 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3173 -0.0185 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0609 -0.1683 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6271 4.5651 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6665 3.4274 0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4268 3.6092 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0251 4.1310 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4845 2.5841 2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1277 3.0758 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3297 1.6195 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4656 0.5972 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8031 0.0361 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9063 1.3505 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7408 2.5874 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0147 2.7900 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1406 -3.5314 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 26 1 0 0 0 0
2 11 1 0 0 0 0
2 27 1 0 0 0 0
3 12 1 0 0 0 0
3 28 1 0 0 0 0
4 14 1 0 0 0 0
4 29 1 0 0 0 0
5 23 1 0 0 0 0
5 53 1 0 0 0 0
6 24 2 0 0 0 0
7 10 2 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
8 13 2 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 17 1 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
4.2 InChl
InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5+,10-6+,18-15-
4.3 InChlKey
ZMGUKFHHNQMKJI-CIOHCNBKSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=CC(=CC(=O)C=CC2=CC(=C(C=C2)OC)OC)O)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)/C=C/C(=C/C(=O)/C=C/C2=CC(=C(C=C2)OC)OC)/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
