3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-0.0583 -0.8858 0.9147 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9074 -2.9656 0.9751 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4697 -1.0697 -1.6312 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9778 0.4494 -0.5244 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2974 1.3973 0.1464 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5780 0.4697 1.0228 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5426 0.5829 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2523 -0.7078 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0379 0.4907 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4453 2.7945 0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8202 0.9157 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2071 -1.7066 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5023 -0.3695 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8060 -0.0749 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9191 1.3772 1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5007 -1.3782 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8427 -0.3136 -0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7039 0.5538 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2722 1.4135 0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1597 0.2444 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8223 -0.5814 -1.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4610 -3.8855 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6946 1.4839 -0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0899 1.7656 -1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0903 1.4609 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4903 0.7327 2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5228 3.3029 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8662 2.7673 1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1124 3.4071 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0069 1.9217 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8436 -1.0558 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5542 2.0452 2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2715 -2.1465 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9537 2.0957 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7820 -0.6043 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4784 -1.4207 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1306 -0.1794 -2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2349 -4.0293 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5370 -3.5276 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2615 -4.8454 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1245 2.3618 -0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0710 2.4235 -2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6474 2.2673 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6291 0.8526 -1.4916 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 22 1 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
4 18 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 26 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 13 2 0 0 0 0
9 15 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 2 0 0 0 0
11 30 1 0 0 0 0
12 16 2 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
15 19 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 34 1 0 0 0 0
20 23 2 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole
4.2 InChl
InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10,12,19H,11H2,1-3H3/b5-4+/t12-,19-/m0/s1
4.3 InChlKey
DMMQXURQRMNSBM-NSWCWGQASA-N
4.4 Canonical SMILES
CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC4=C(C=C3)OCO4
4.5 lsomeric SMILES
C/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2C)C3=CC4=C(C=C3)OCO4
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
