3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
8.3892 2.1084 -0.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4105 2.0715 0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3102 -2.6256 -0.0218 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3675 -2.5554 0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9469 -0.1753 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9294 -0.1530 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8818 1.1456 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1418 -0.7472 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8929 1.1632 0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1088 -0.7393 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7190 -0.9908 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6878 -0.9472 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0443 1.9164 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3043 0.0238 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2555 1.3557 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0683 1.9141 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2843 0.0115 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2641 1.3383 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4727 -0.4880 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4508 -0.4292 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2271 -1.2462 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2680 -1.3353 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0396 -0.6161 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9702 1.6193 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1960 -1.7828 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9909 1.6455 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1403 -1.7712 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8927 -2.0626 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8284 -2.0254 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0018 2.9518 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2416 -0.4247 0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0479 2.9458 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2092 -0.4485 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3239 0.5892 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2592 0.6373 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 0.4703 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1320 1.5619 0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1394 1.5168 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1725 -2.8997 -0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 37 1 0 0 0 0
2 18 1 0 0 0 0
2 38 1 0 0 0 0
3 21 1 0 0 0 0
3 39 1 0 0 0 0
4 22 2 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 24 1 0 0 0 0
8 14 2 0 0 0 0
8 25 1 0 0 0 0
9 16 1 0 0 0 0
9 26 1 0 0 0 0
10 17 2 0 0 0 0
10 27 1 0 0 0 0
11 19 2 0 0 0 0
11 28 1 0 0 0 0
12 20 2 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
20 22 1 0 0 0 0
20 35 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one
4.2 InChl
InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-13,20-22H/b11-5+,12-6+,18-13-
4.3 InChlKey
YXAKCQIIROBKOP-HSSGTREWSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC(=CC(=O)C=CC2=CC=C(C=C2)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C/C(=C/C(=O)/C=C/C2=CC=C(C=C2)O)/O)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
