3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-3.8600 2.1567 0.3113 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9174 0.4058 -0.3428 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9440 -0.0729 2.4562 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0382 -0.8371 -2.2812 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9554 -2.5515 0.3791 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2750 2.0027 -0.2436 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0249 -0.9916 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9817 -0.4619 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2987 0.3605 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6050 0.8340 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6376 -0.0445 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0576 -1.8702 -0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6628 -1.4855 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7987 -1.3477 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4953 0.1325 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5425 -0.2521 -1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3638 -1.3967 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4520 -0.7236 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6085 0.9656 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6557 0.5810 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1887 1.1899 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7836 3.0142 -0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7244 0.3922 0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5252 1.0718 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8634 -2.9272 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5682 -2.5591 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1633 -2.0865 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4295 0.3464 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0301 1.4441 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1036 0.7519 -2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4472 0.4307 3.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2924 -1.4172 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5103 2.7117 -1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7730 3.0041 -1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0182 4.0323 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2855 1.0271 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8418 -0.6304 1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7113 0.7862 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5446 2.0446 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 22 1 0 0 0 0
2 11 1 0 0 0 0
2 23 1 0 0 0 0
3 15 1 0 0 0 0
3 31 1 0 0 0 0
4 16 1 0 0 0 0
4 32 1 0 0 0 0
5 14 2 0 0 0 0
6 21 1 0 0 0 0
6 39 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 2 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
10 11 2 0 0 0 0
11 17 1 0 0 0 0
12 17 2 0 0 0 0
12 25 1 0 0 0 0
13 18 2 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(3,4-dimethoxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C17H16O6/c1-22-15-6-4-10(7-16(15)23-2)3-5-12(19)17-13(20)8-11(18)9-14(17)21/h3-9,18,20-21H,1-2H3/b5-3+
4.3 InChlKey
FSUQQYNYAWWMTD-HWKANZROSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2O)O)O)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2O)O)O)OC
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
