3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
-1.9078 -1.5609 0.8687 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2675 2.6809 0.3370 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4587 -4.0263 0.9948 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6372 -0.7234 -2.3400 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1661 1.2750 -1.1595 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3388 4.3320 1.9511 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2221 0.4775 -0.9514 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4619 -0.0380 -0.7173 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9614 0.6326 0.3979 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1416 -0.1345 1.0408 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0714 -0.4361 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5474 -1.6553 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6197 1.9181 1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4817 0.2400 0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4405 -0.3689 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1602 -2.8409 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1790 -1.5538 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5424 -2.7822 0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9513 -0.4173 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2494 1.2423 1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1886 -0.0725 -1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4865 1.5873 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6205 -1.5171 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9562 0.9300 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6734 3.8772 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3619 -5.1957 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4089 -0.4261 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6024 4.5702 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8910 -0.4397 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7913 -1.7349 -2.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5525 0.5812 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7507 1.5793 -2.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1490 0.8388 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1716 0.0289 2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5277 2.5093 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1572 1.7063 2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8936 0.5896 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1711 -3.6672 0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3127 -1.1780 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8964 1.7608 1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0745 2.3698 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0888 -2.4631 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9939 0.5349 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2988 -6.0483 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0784 -5.1562 1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8506 -5.3733 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0840 4.7771 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9268 5.5191 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4837 3.9480 -0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5533 1.9850 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2467 -1.4410 -0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3761 -0.1314 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8431 -1.3193 -3.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6471 -2.5628 -2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3054 -2.1479 -3.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2195 1.2518 -3.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8165 1.6547 -2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3944 2.5610 -2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 25 1 0 0 0 0
3 16 1 0 0 0 0
3 26 1 0 0 0 0
4 21 1 0 0 0 0
4 30 1 0 0 0 0
5 24 1 0 0 0 0
5 50 1 0 0 0 0
6 25 2 0 0 0 0
7 29 1 0 0 0 0
7 31 1 0 0 0 0
8 31 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 23 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 24 2 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 27 2 0 0 0 0
23 42 1 0 0 0 0
25 28 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
27 29 1 0 0 0 0
27 43 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 32 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(E)-3-[(2S,3R)-3-(acetyloxymethyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] acetate
4.2 InChl
InChI=1S/C24H26O8/c1-14(25)30-9-5-6-16-10-18-19(13-31-15(2)26)23(32-24(18)22(11-16)29-4)17-7-8-20(27)21(12-17)28-3/h5-8,10-12,19,23,27H,9,13H2,1-4H3/b6-5+/t19-,23+/m0/s1
4.3 InChlKey
TYXVTGSQLKCKCF-FDTLDTTQSA-N
4.4 Canonical SMILES
CC(=O)OCC=CC1=CC2=C(C(=C1)OC)OC(C2COC(=O)C)C3=CC(=C(C=C3)O)OC
4.5 lsomeric SMILES
CC(=O)OC/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2COC(=O)C)C3=CC(=C(C=C3)O)OC
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
