3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-0.6333 1.6472 0.6748 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6572 -2.8983 -0.1606 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6454 -1.6038 0.9173 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4024 -0.0252 -1.2415 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3197 -1.8592 -0.4892 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1383 -0.6564 0.0614 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1264 0.2828 0.7937 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0807 0.1938 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7136 1.4928 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0192 -2.0211 0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5349 0.1976 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4042 -0.1188 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6348 2.5201 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3559 0.9013 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4550 -0.6733 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9150 0.9905 -0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9732 2.2127 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7553 -0.7511 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2152 0.9125 -1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1354 0.0418 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7562 0.6045 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3191 -0.6212 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7611 -0.7693 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4016 -0.7655 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1444 0.0702 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0070 -2.4506 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5325 -1.9746 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6602 -1.1323 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3343 3.5319 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1591 -1.2895 1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2126 1.6679 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7127 3.0082 0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7190 -3.7613 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4974 1.5340 -2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3793 1.4623 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7811 -1.5248 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2071 -2.0695 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4835 0.5930 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3079 0.1559 -0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 33 1 0 0 0 0
3 18 1 0 0 0 0
3 37 1 0 0 0 0
4 20 1 0 0 0 0
4 38 1 0 0 0 0
5 23 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 17 2 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
14 21 1 0 0 0 0
15 18 1 0 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
21 22 2 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
4.2 InChl
InChI=1S/C18H16O5/c19-7-1-2-11-3-6-17-13(8-11)14(10-20)18(23-17)12-4-5-15(21)16(22)9-12/h1-9,14,18,20-22H,10H2/b2-1+/t14-,18+/m1/s1
4.3 InChlKey
JDDFIFHTRGAVTR-VXPQZELDSA-N
4.4 Canonical SMILES
C1=CC2=C(C=C1/C=C/C=O)[C@H]([C@@H](O2)C3=CC(=C(C=C3)O)O)CO
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
