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
1.0202 -1.9249 -0.8632 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1908 -1.0195 1.2340 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2416 2.5940 0.1604 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3376 1.6245 -1.8632 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1122 -0.7884 1.2849 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6090 0.3473 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7281 0.8057 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5232 1.2586 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8995 -1.0170 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0189 -0.5585 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1044 -1.4698 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7101 1.7805 1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3275 0.8271 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9336 0.3305 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4245 0.3559 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1323 0.7568 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5353 -0.8117 0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5529 1.1388 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1521 -2.2462 -2.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2975 -1.1287 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7745 -1.1962 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7922 0.7543 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9029 -0.4132 0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3304 -2.5333 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2259 2.4345 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5358 1.2987 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1460 2.3886 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8348 -0.3436 0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1685 1.4621 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0167 3.1205 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6888 -1.4628 0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4859 2.0529 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0417 -1.3516 -2.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1212 -2.7178 -2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3611 -2.9536 -2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1718 -1.4442 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5182 -0.1659 -0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0935 -1.8824 -0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8560 -2.1089 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6638 1.3730 -0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7797 -0.1324 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 20 1 0 0 0 0
3 8 1 0 0 0 0
3 30 1 0 0 0 0
4 13 2 0 0 0 0
5 23 1 0 0 0 0
5 41 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
6 13 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
9 11 1 0 0 0 0
10 11 2 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 29 1 0 0 0 0
17 21 1 0 0 0 0
17 31 1 0 0 0 0
18 22 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C18H18O5/c1-11-15(22-2)10-16(23-3)17(18(11)21)14(20)9-6-12-4-7-13(19)8-5-12/h4-10,19,21H,1-3H3/b9-6+
4.3 InChlKey
SEWZLIZAUPQMMM-RMKNXTFCSA-N
4.4 Canonical SMILES
CC1=C(C(=C(C=C1OC)OC)C(=O)C=CC2=CC=C(C=C2)O)O
4.5 lsomeric SMILES
CC1=C(C(=C(C=C1OC)OC)C(=O)/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
