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
0.6207 1.8412 -1.6393 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1577 -3.6290 -0.2354 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1092 2.0057 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9751 0.5865 -0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8092 2.5534 0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8198 0.6877 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1242 0.5031 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1994 -0.0761 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6158 2.3066 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6285 1.4331 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5206 1.6589 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6593 -0.0899 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6007 -0.2927 1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1740 0.6943 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3560 -1.4588 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6711 -1.4784 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6125 -1.6811 1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1477 -2.2741 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3053 0.0818 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4872 -2.0712 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4619 -1.3009 0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9520 2.3134 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2972 2.4671 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2488 1.5861 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6534 0.0343 -1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6530 2.1250 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9140 3.6368 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4886 -0.3152 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1497 1.2187 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6739 2.6972 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4404 1.2682 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2896 0.5171 -1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9629 0.1575 2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0621 1.7722 0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6026 -2.0696 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3082 -1.9344 -2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9855 -2.2899 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0640 0.6815 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6091 -3.1479 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3426 -1.7778 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5187 -4.0199 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 18 1 0 0 0 0
2 41 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 9 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 10 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 17 2 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
14 34 1 0 0 0 0
15 20 2 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 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)-7-(4-hydroxyphenyl)-1-phenylhept-4-en-3-one
4.2 InChl
InChI=1S/C19H20O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,5-7,9,11-12,14-15,21H,4,8,10,13H2/b9-5+
4.3 InChlKey
VPCHZECKYCDVSA-WEVVVXLNSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCC(=O)C=CCCC2=CC=C(C=C2)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)CCC(=O)/C=C/CCC2=CC=C(C=C2)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
