3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-0.5451 1.3053 0.1173 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2018 2.1140 0.3324 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3579 -1.8450 1.5035 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5073 -1.2792 1.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0263 -2.9171 -1.6593 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8035 0.7587 0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9148 -0.2717 -0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3061 0.0568 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6837 -0.4656 -0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7743 1.0043 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2109 -0.7606 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4052 -0.7661 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1227 1.3330 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2509 0.2272 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3709 -0.9313 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8430 1.8396 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6787 0.3609 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7906 -1.4174 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8173 -2.0382 -1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4140 -0.5316 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3293 1.3834 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7999 -0.4015 0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7153 1.5134 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4505 0.6210 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9332 3.4026 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7664 -2.2952 2.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2847 0.3116 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6491 -1.2978 -1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3597 -1.7529 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7896 -1.7365 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4001 -0.1261 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6232 2.8145 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7949 -2.2614 -0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4105 -0.6133 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9016 -2.2279 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8582 -1.3047 1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7721 2.0867 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2095 2.3143 -1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3896 4.0373 0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4321 3.3348 1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9005 3.8845 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2613 -2.1488 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0769 1.5187 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4869 -2.9024 2.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0739 -1.8705 2.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2667 -2.9666 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 25 1 0 0 0 0
3 18 1 0 0 0 0
3 42 1 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 19 2 0 0 0 0
6 24 1 0 0 0 0
6 43 1 0 0 0 0
7 10 2 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 11 2 0 0 0 0
8 13 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 16 1 0 0 0 0
11 29 1 0 0 0 0
12 14 2 0 0 0 0
12 19 1 0 0 0 0
13 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-6-methoxy-1-benzofuran-3-carbaldehyde
4.2 InChl
InChI=1S/C20H20O6/c1-24-17-10-18-14(8-12(17)4-3-7-21)15(11-22)20(26-18)13-5-6-16(23)19(9-13)25-2/h5-6,8-11,21,23H,3-4,7H2,1-2H3
4.3 InChlKey
MLYZEMJPXQRIJR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1CCCO)C(=C(O2)C3=CC(=C(C=C3)O)OC)C=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
