3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-0.9344 -1.0989 0.9098 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5257 3.3979 0.1006 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8668 -3.3236 0.9075 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0580 -0.8936 -1.8946 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7335 0.8925 -0.5795 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8404 2.3351 -0.6307 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1841 0.1338 -1.1212 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3754 1.1953 0.3158 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3563 0.2826 1.0900 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8057 0.2903 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4014 -0.9990 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1513 2.5361 0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7911 0.4428 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1223 0.5502 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2775 -2.0675 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0297 -0.5129 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2741 -0.3051 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6094 -1.8137 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6321 1.3385 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5981 -0.1574 -0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9561 1.4862 0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4390 0.7382 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4218 -0.2726 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8499 -4.3601 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0394 0.9287 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1338 -1.7858 -2.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4593 1.0420 -0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7009 1.3434 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2963 0.4692 2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4444 2.4381 1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1045 3.0108 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4037 1.5580 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5790 -0.9761 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3615 -2.5970 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2690 1.9260 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6551 4.2458 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6004 2.1875 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9859 -1.1505 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3450 -5.2943 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6351 -4.1950 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2562 -4.4907 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5425 1.8379 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1624 1.5529 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6692 -2.2909 -3.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7984 -2.5660 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2985 -1.2467 -2.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7808 2.4657 -0.8780 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 36 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 26 1 0 0 0 0
5 22 1 0 0 0 0
5 43 1 0 0 0 0
6 27 1 0 0 0 0
6 47 1 0 0 0 0
7 27 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 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 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 30 1 0 0 0 0
12 31 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 18 2 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
17 20 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
23 25 2 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
25 42 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
(E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
4.2 InChl
InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+/t14-,19+/m0/s1
4.3 InChlKey
FHYQIQMSODIFCP-ZMOFONSMSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/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
