3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
4.1799 -0.7930 -1.0508 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2367 -1.9059 1.3675 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2537 1.9506 1.3668 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0124 2.7201 -0.4340 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9419 -1.9934 0.5627 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9142 -0.0116 -0.0716 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9322 -0.9096 0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9150 0.6070 0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6945 0.5578 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9109 -0.2753 -1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7901 -0.1113 1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8212 -1.6184 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4617 1.1491 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9164 -0.5547 -1.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4438 0.8914 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6696 0.0435 -1.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8742 1.4891 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0592 0.5804 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2873 1.0878 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5063 0.2801 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5288 -1.0517 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6385 0.8479 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6831 -1.8157 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7930 0.0839 0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8153 -1.2479 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4273 0.7853 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2052 1.6257 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7612 0.0139 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5334 -0.7577 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1889 0.3105 2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3219 0.7045 1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5706 -2.2425 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2407 -2.2982 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3458 -0.9025 -1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0936 -1.2118 -2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8981 -2.4784 1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1225 -0.1560 -2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3400 2.2786 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8528 -0.4837 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4361 2.1644 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6791 -1.5298 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6387 1.8841 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6966 -2.8515 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6684 0.5379 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6256 -1.4425 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 36 1 0 0 0 0
3 13 1 0 0 0 0
3 38 1 0 0 0 0
4 17 2 0 0 0 0
5 25 1 0 0 0 0
5 45 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-[(2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C20H20O5/c1-20(2,24)18-11-15-17(25-18)10-8-14(19(15)23)16(22)9-5-12-3-6-13(21)7-4-12/h3-10,18,21,23-24H,11H2,1-2H3/b9-5+/t18-/m0/s1
4.3 InChlKey
ZRPXWNBCRBPVHB-YXOJNZSOSA-N
4.4 Canonical SMILES
CC(C)([C@@H]1CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=C(C=C3)O)O
4.5 lsomeric SMILES
-
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
