3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-8.4436 1.2963 -0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4407 1.2938 -0.0807 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8271 -1.4281 0.3857 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8159 -1.4383 -0.4291 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1077 1.6689 -0.9554 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1239 1.6889 0.9965 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0247 0.0652 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0266 0.0697 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0010 -0.2211 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6669 0.5933 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6736 0.6029 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0994 0.9392 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1012 0.9427 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2082 0.5849 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2142 0.5932 0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1996 -1.2950 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1974 -1.2943 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5367 -0.0437 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5376 -0.0410 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3845 0.4394 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3818 0.4379 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5770 -0.9277 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5702 -0.9331 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4846 -1.7949 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4779 -1.7992 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2611 -0.8382 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2521 -0.8827 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6221 1.5764 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6373 1.5955 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9586 2.0065 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9558 2.0119 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3823 -2.0088 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3808 -2.0073 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5195 -1.0116 0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5120 -1.0187 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6216 -2.8627 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6192 -2.8686 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2530 0.7803 0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1215 2.2016 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7670 -2.3916 0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4493 -0.6997 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 38 1 0 0 0 0
2 21 1 0 0 0 0
2 39 1 0 0 0 0
3 22 1 0 0 0 0
3 40 1 0 0 0 0
4 23 1 0 0 0 0
4 41 1 0 0 0 0
5 14 2 0 0 0 0
6 15 2 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
8 17 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 18 2 0 0 0 0
10 28 1 0 0 0 0
11 19 2 0 0 0 0
11 29 1 0 0 0 0
12 20 1 0 0 0 0
12 30 1 0 0 0 0
13 21 1 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
16 24 2 0 0 0 0
16 32 1 0 0 0 0
17 25 2 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1E,6E)-1,7-bis(3,4-dihydroxyphenyl)hepta-1,6-diene-3,5-dione
4.2 InChl
InChI=1S/C19H16O6/c20-14(5-1-12-3-7-16(22)18(24)9-12)11-15(21)6-2-13-4-8-17(23)19(25)10-13/h1-10,22-25H,11H2/b5-1+,6-2+
4.3 InChlKey
OJFGQVZAISEIPG-IJIVKGSJSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)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
