3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
1.2117 2.4932 -0.1879 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3782 -1.9960 0.1584 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6199 -1.7502 -0.0730 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4305 0.4089 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7227 1.2212 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1479 0.5184 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1737 1.2634 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9649 0.3633 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3309 1.4751 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6315 0.7346 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4702 -0.0770 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6067 0.0106 -1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6764 0.9051 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6175 -0.8694 1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7540 -0.7819 -1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2593 -1.2220 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9710 0.2089 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0693 -0.9851 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0989 0.7443 0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2954 -1.6435 -0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3251 0.0860 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4234 -1.1079 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4534 -0.2151 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 -0.2547 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7932 1.9188 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6920 1.8580 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2529 -0.0969 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1001 -0.1444 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3608 2.1469 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1983 2.1126 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6877 0.0614 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9775 0.1895 2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2212 0.3458 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5892 1.6150 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0061 -1.2098 2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2444 -1.0502 -2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2136 -1.4473 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0410 1.6747 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3655 -2.5754 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1965 0.5137 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6895 -2.1416 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2892 -1.2401 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 16 1 0 0 0 0
2 41 1 0 0 0 0
3 22 1 0 0 0 0
3 42 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 2 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
12 15 2 0 0 0 0
12 33 1 0 0 0 0
13 17 1 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 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 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 22 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1,7-bis(4-hydroxyphenyl)hept-6-en-3-one
4.2 InChl
InChI=1S/C19H20O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1,3,5-6,8-9,11-14,21-22H,2,4,7,10H2/b3-1+
4.3 InChlKey
PDFRZPRYDQDKCQ-HNQUOIGGSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCC(=O)CCC=CC2=CC=C(C=C2)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1CCC(=O)CC/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
