3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
-1.2095 2.3140 0.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5134 -1.7690 -0.1435 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7462 -1.5494 -0.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7006 1.1685 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4612 0.2765 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9880 0.3830 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5644 0.1078 -1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5708 -0.0499 1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1825 1.0887 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7541 -0.6187 -1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7604 -0.7765 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3521 -1.0608 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0984 0.3280 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0428 0.2724 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2728 0.9701 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7220 0.9218 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5442 0.2801 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1494 -1.0790 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1523 1.0255 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3997 -1.6941 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4027 0.4104 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5264 -0.9494 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6886 1.7766 0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6810 1.8927 -0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4738 -0.4381 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4446 -0.2873 -0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1048 0.4461 -2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1163 0.1649 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2099 -0.8374 -2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2160 -1.1156 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0331 -0.7512 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3064 2.0528 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7381 2.0063 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4878 -0.7979 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3049 -1.6926 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0720 2.0854 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4841 -2.7532 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2767 0.9956 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7848 -1.9933 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6467 -2.4900 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 12 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 5 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 11 2 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
10 12 2 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one
4.2 InChl
InChI=1S/C19H18O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1-6,8-9,11-14,21-22H,7,10H2/b3-1+,4-2+
4.3 InChlKey
QIROPQQWKBMABC-ZPUQHVIOSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCC(=O)C=CC=CC2=CC=C(C=C2)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1CCC(=O)/C=C/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
