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
-0.1598 0.3021 -1.1597 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4305 1.2031 1.3707 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2664 1.9759 -1.2982 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8555 1.9203 -0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2495 -0.0388 0.1073 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0375 -0.6895 1.0122 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6983 -0.7605 -0.3373 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3572 -0.1686 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7827 0.3475 0.4352 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1393 0.4607 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5724 -0.2415 1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1965 -0.6029 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0668 -2.0294 1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4390 1.2201 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0779 1.1343 -1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7488 -0.7594 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7609 0.6749 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0099 -1.7458 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1331 0.7674 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1231 -1.6654 -0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3970 -1.6241 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9291 -0.3512 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5726 2.2523 1.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1956 1.4018 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9710 -2.9834 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4239 0.0652 1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4770 -1.7002 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7068 -0.7438 2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5420 -2.8068 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9452 -2.3645 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6246 -1.9531 2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8876 1.6241 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0931 -1.3178 0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6556 -0.3200 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1568 1.5735 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5662 -2.7383 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8237 -1.2420 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0276 -2.5028 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1685 2.9068 2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7436 1.8902 2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2023 2.8780 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7880 1.7522 -0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6397 1.7948 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5340 -3.5925 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2737 -3.4748 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 23 1 0 0 0 0
3 14 2 0 0 0 0
4 19 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 8 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 15 2 0 0 0 0
11 28 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 21 2 0 0 0 0
18 36 1 0 0 0 0
19 22 2 0 0 0 0
20 25 2 0 0 0 0
20 37 1 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
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 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
(2S,3S,5S)-2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
4.2 InChl
InChI=1S/C20H20O5/c1-4-7-20(22-3)10-14-12(2)19(25-16(14)9-18(20)21)13-5-6-15-17(8-13)24-11-23-15/h4-6,8-10,12,19H,1,7,11H2,2-3H3/t12-,19-,20-/m0/s1
4.3 InChlKey
HCKMSYACKQLOPY-OUWQEXSBSA-N
4.4 Canonical SMILES
CC1C(OC2=CC(=O)C(C=C12)(CC=C)OC)C3=CC4=C(C=C3)OCO4
4.5 lsomeric SMILES
C[C@@H]1[C@H](OC2=CC(=O)[C@@](C=C12)(CC=C)OC)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
