3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
0.0759 -1.2573 -0.5092 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2709 3.4642 0.3246 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4176 -2.8939 -0.6936 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5594 0.7289 -0.7204 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9134 -0.9824 1.4410 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9708 2.3383 0.7484 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1667 0.4392 0.3881 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0212 1.0982 0.1043 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7236 -0.0463 -0.6238 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4049 0.5569 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3504 -0.7921 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1862 2.4528 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1098 -0.2933 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6199 1.1706 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4858 -1.5752 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7833 0.4014 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2116 0.3375 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2875 -1.1530 1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7164 -0.9632 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4911 0.1087 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5669 -1.3816 1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6688 -0.7508 0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0763 1.0172 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6493 -3.6163 -0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2911 1.5916 -1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2544 1.1427 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7955 0.1554 -1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2482 2.6392 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3557 2.5366 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6355 2.2206 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0133 0.9923 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4433 -1.6468 1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6535 -1.5085 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1256 4.3176 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6909 -2.0517 2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4043 -4.6523 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1497 -3.6354 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3003 -3.2346 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8432 -1.6020 2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8475 2.7442 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6691 2.4437 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8716 1.0421 -2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2520 2.0001 -2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 34 1 0 0 0 0
3 15 1 0 0 0 0
3 24 1 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 22 1 0 0 0 0
5 39 1 0 0 0 0
6 23 1 0 0 0 0
6 40 1 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 19 2 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
17 20 1 0 0 0 0
17 31 1 0 0 0 0
18 21 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylic acid
4.2 InChl
InChI=1S/C18H18O7/c1-23-14-6-9(3-4-13(14)20)16-12(8-19)11-5-10(18(21)22)7-15(24-2)17(11)25-16/h3-7,12,16,19-20H,8H2,1-2H3,(H,21,22)
4.3 InChlKey
MRHRLMTUTXWEQP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C(=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
