3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-0.2845 -1.5224 -0.4754 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4606 2.7051 -0.7667 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8671 -3.4103 -0.5122 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6774 1.0376 -0.8420 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1777 -0.4129 1.4750 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8635 3.1631 0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0791 0.8740 -0.0980 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9530 -0.2498 -0.7047 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2378 0.1823 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0354 -1.1782 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1530 2.1719 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3484 -0.2915 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5150 0.6842 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0802 -2.0824 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5890 -0.2100 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3852 0.3985 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3726 -1.5847 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5995 -1.0193 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6730 0.3606 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8871 -1.0573 1.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9443 0.2866 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9239 -0.3674 0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0139 -4.2629 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2849 1.4678 0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6953 1.9293 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8964 2.3881 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3525 1.0509 0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0241 -0.1508 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0617 2.0164 -1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5573 2.9154 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6406 1.7516 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2034 0.9532 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2476 -2.2281 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8058 -1.5551 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6202 2.8837 0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0685 -1.6262 2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7415 -0.3690 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6561 -5.2866 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5266 -4.2402 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6877 -4.0323 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5274 2.1427 1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1620 -0.9621 2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9169 2.0810 2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4197 1.2154 0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0069 2.9955 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1577 2.4362 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7294 2.7893 -1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2753 3.8166 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 35 1 0 0 0 0
3 14 1 0 0 0 0
3 23 1 0 0 0 0
4 19 1 0 0 0 0
4 26 1 0 0 0 0
5 22 1 0 0 0 0
5 42 1 0 0 0 0
6 25 1 0 0 0 0
6 48 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 12 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
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 17 2 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 22 2 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 24 2 0 0 0 0
21 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2R,3S)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
4.2 InChl
InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m1/s1
4.3 InChlKey
KUSXBOZNRPQEON-GWKPYITFSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C=CCO
4.5 lsomeric SMILES
COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/CO
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
