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
-0.3483 1.1985 -0.5027 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7505 3.0787 0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3033 -0.4093 2.5382 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3593 -0.3147 0.6702 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1145 -1.2243 -0.5658 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9634 -0.0138 -1.0230 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1831 -0.5255 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9627 0.8441 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0896 -2.3491 -1.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4023 -0.0952 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4529 -1.0412 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9816 1.7434 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5018 -0.1494 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2672 1.2341 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6988 -0.2166 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4339 -0.0473 -1.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0268 -0.2903 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7621 -0.1210 -1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8489 -0.6596 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0585 -0.2425 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8711 3.9253 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1704 -1.9227 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5703 -2.4014 0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4367 -1.6263 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9295 0.0808 -2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2981 -2.0074 -2.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0959 -2.7500 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5496 -3.1722 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5926 -2.1155 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1226 1.8737 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9000 -0.2389 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2187 0.0469 -2.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5560 -0.0829 -1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6556 0.0564 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5014 4.9558 0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3013 3.7249 1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6179 3.8622 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4037 -2.6695 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4680 -0.4276 3.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9334 -0.2665 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3085 -1.6137 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6930 -2.7557 1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7853 -3.2322 0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 17 1 0 0 0 0
3 39 1 0 0 0 0
4 20 1 0 0 0 0
4 40 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 29 1 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 20 2 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
19 22 2 0 0 0 0
19 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
4.2 InChl
InChI=1S/C19H20O4/c1-4-5-12-8-14-11(2)18(23-19(14)17(9-12)22-3)13-6-7-15(20)16(21)10-13/h4-11,18,20-21H,1-3H3/b5-4+/t11-,18-/m0/s1
4.3 InChlKey
UKKOBYISDCTTBC-GLLSUHBFSA-N
4.4 Canonical SMILES
C/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2C)C3=CC(=C(C=C3)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
