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
-8.4775 -1.8256 0.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6394 -1.7060 -0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2450 2.5086 0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9101 0.2583 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0211 0.3014 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9249 -1.0611 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0667 0.8936 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0671 -1.0267 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1727 0.9652 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6377 1.0015 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7382 1.0131 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1295 -1.7646 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2712 0.1901 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2870 -1.7033 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3924 0.2886 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3027 -1.1389 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4496 -1.0457 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4242 0.4307 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5136 0.4625 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2045 1.2846 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2441 1.1595 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0689 0.5143 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0422 -1.5815 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0582 1.9279 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1910 -1.5707 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1455 2.0042 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7329 2.0847 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8138 2.0996 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1421 -2.7982 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1818 0.6826 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3194 -2.7414 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2948 0.8060 0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2767 -0.6427 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4185 -0.6211 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2866 2.2452 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0189 -0.5699 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3145 -2.7291 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4938 -2.6177 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 37 1 0 0 0 0
2 17 1 0 0 0 0
2 38 1 0 0 0 0
3 20 2 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
6 23 1 0 0 0 0
7 13 2 0 0 0 0
7 24 1 0 0 0 0
8 14 1 0 0 0 0
8 25 1 0 0 0 0
9 15 2 0 0 0 0
9 26 1 0 0 0 0
10 18 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 16 2 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
14 17 2 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
18 20 1 0 0 0 0
18 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
21 22 2 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1E,4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one
4.2 InChl
InChI=1S/C19H16O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1-14,21-22H/b3-1+,4-2+,10-7+
4.3 InChlKey
PALMCMYYFAHUGA-BPTNNVFMSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC=CC(=O)C=CC2=CC=C(C=C2)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
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
