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
-0.0579 -0.8874 -0.9095 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9096 -2.9658 -0.9741 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4759 -1.0711 1.6259 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9805 0.4504 0.5175 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2965 1.3950 -0.1400 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5776 0.4680 -1.0182 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5425 0.5818 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2530 -0.7089 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0380 0.4903 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4433 2.7935 -0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8203 0.9155 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2085 -1.7067 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5049 -0.3699 0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8070 -0.0741 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9172 1.3780 -1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5025 -1.3772 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8459 -0.3130 0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7052 0.5558 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2708 1.4156 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1611 0.2459 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8279 -0.5817 1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4657 -3.8872 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6951 1.4858 0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0967 1.7669 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0914 1.4564 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4879 0.7314 -2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1100 3.4055 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8641 2.7685 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5251 3.3013 -0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0066 1.9214 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8479 -1.0574 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5503 2.0458 -2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2740 -2.1447 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9509 2.0984 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7874 -0.6030 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1381 -0.1806 2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4840 -1.4202 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2666 -4.8467 -0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5419 -3.5307 0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2408 -4.0307 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1217 2.3641 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6418 2.2726 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0902 2.4208 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6408 0.8533 1.4596 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-[(2R,3R)-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-/m1/s1
4.3 InChlKey
DMMQXURQRMNSBM-YZAYTREXSA-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
