3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-2.9136 2.4620 0.1148 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6372 -1.4393 0.3010 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8697 2.1489 -1.0148 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6191 -1.6725 0.6962 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9449 0.3092 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0294 1.1086 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0763 -1.0664 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2752 0.5189 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4216 -0.8635 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6182 0.9072 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3221 -1.6560 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0891 0.3038 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5469 0.2962 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8522 0.9958 -0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1478 -1.0880 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2163 1.0316 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3340 -1.7522 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4024 0.3672 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4612 -1.0246 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5847 2.9707 1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7154 -2.8575 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2475 -1.7126 -0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1334 1.1350 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6254 1.9101 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3666 -2.7341 -0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5709 -0.6824 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3063 -1.6912 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1890 2.1163 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3697 -2.8364 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2771 0.9393 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3772 2.7339 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4947 4.0579 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6303 2.5646 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4880 -3.1778 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7528 -3.1446 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0929 -3.3674 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4801 -2.6299 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 20 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 14 2 0 0 0 0
4 19 1 0 0 0 0
4 37 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
7 11 2 0 0 0 0
7 22 1 0 0 0 0
8 9 2 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
10 13 2 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(2,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C17H16O4/c1-20-15-9-5-13(17(11-15)21-2)6-10-16(19)12-3-7-14(18)8-4-12/h3-11,18H,1-2H3/b10-6+
4.3 InChlKey
LNEYYODFMSUKGY-UXBLZVDNSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)C=CC(=O)C2=CC=C(C=C2)O)OC
4.5 lsomeric SMILES
COC1=CC(=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)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
