3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
1.3447 2.2492 1.1713 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2756 2.2479 -0.5438 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4598 -2.0754 -0.2145 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6330 -1.8374 0.1586 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5320 0.3918 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2654 1.2616 0.1443 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8375 1.1815 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0106 0.4095 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0696 0.3140 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2647 1.1100 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5283 -0.1660 -1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7503 -0.0091 1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5201 0.3185 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6678 -0.9687 -1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8898 -0.8117 1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3485 -1.2915 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7031 0.8358 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9954 0.1364 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1269 -0.9483 0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0867 0.5581 -0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3493 -1.6114 0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3092 -0.1050 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4405 -1.1897 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5804 -0.1462 1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4618 -0.3703 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2160 1.7887 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7821 1.7836 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9482 1.9050 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0980 0.1565 1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0846 -0.5150 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0052 0.0769 -2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4011 0.3572 2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4404 1.7889 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4025 -0.6803 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0146 -1.3368 -2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4154 -1.0604 1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7561 1.8362 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3107 -1.2989 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0021 1.4007 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4473 -2.4532 1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1515 0.2330 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6326 -2.3167 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2748 -1.4134 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 33 1 0 0 0 0
2 10 2 0 0 0 0
3 16 1 0 0 0 0
3 42 1 0 0 0 0
4 23 1 0 0 0 0
4 43 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
12 15 2 0 0 0 0
12 32 1 0 0 0 0
13 17 2 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one
4.2 InChl
InChI=1S/C19H20O4/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/h1-5,7-11,19-21,23H,6,12-13H2/b11-5+
4.3 InChlKey
CWFOAVBXINFPCW-VZUCSPMQSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCC(CC(=O)C=CC2=CC=C(C=C2)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1CCC(CC(=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
