3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
0.0787 0.1982 -1.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1389 -1.6253 1.6364 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6298 -2.6845 -0.9057 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4122 -2.0880 -0.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0028 -0.3418 0.4046 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6127 0.7559 0.1614 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2301 1.0352 0.7608 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6531 1.1134 -0.5013 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1653 -0.1452 -0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3131 2.0012 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5712 0.0672 1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1186 2.2697 1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1007 0.7581 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7768 -1.2804 -1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2151 -1.0655 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9469 -1.7411 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5850 1.6241 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5071 -0.5787 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0308 1.7763 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8389 -0.8537 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3739 1.4705 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7472 0.1434 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7887 2.0714 -0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7833 -1.7559 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4363 -1.1246 1.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0751 0.1685 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6038 2.1089 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6802 2.5213 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5166 2.7255 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7851 0.5527 2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8540 2.2357 2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8737 2.3261 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2720 3.1955 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4028 -1.9211 -2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5322 1.0019 -1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8120 -1.3862 -0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7114 2.8149 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0924 2.2530 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6767 1.7864 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9123 2.7203 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4174 -2.1088 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0771 -2.2752 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4978 -0.0538 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1402 -1.6440 2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7417 -1.3121 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 15 1 0 0 0 0
2 25 1 0 0 0 0
3 16 2 0 0 0 0
4 20 1 0 0 0 0
4 24 1 0 0 0 0
5 22 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
9 14 2 0 0 0 0
10 17 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 2 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
17 23 2 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
4.2 InChl
InChI=1S/C20H20O5/c1-4-7-20-10-17(22-3)14(21)9-18(20)25-19(12(20)2)13-5-6-15-16(8-13)24-11-23-15/h4-6,8-10,12,19H,1,7,11H2,2-3H3
4.3 InChlKey
SOLJFAQVSWXZEQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1C(OC2=CC(=O)C(=CC12CC=C)OC)C3=CC4=C(C=C3)OCO4
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
