3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-1.0271 0.6998 1.1610 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8176 -2.0275 -0.3234 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2453 -2.3526 -1.6974 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2102 2.1905 -2.4676 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4762 1.9624 -0.7216 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1280 0.3716 0.0192 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6765 -1.2126 -0.0870 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1190 0.1698 0.3917 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8520 -1.6871 1.1229 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2036 -0.3838 1.6360 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5221 1.1288 -0.7312 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8691 -1.1613 -1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7016 -2.3293 2.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4522 1.1776 -1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2456 -0.2106 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8134 2.5303 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7381 -0.0778 -2.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4465 -3.3468 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6101 0.8684 0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2093 -1.1387 1.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8104 2.4856 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9389 0.9838 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5485 -0.9986 1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1551 -2.1794 -1.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8821 0.0754 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5523 2.8936 2.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8636 1.5684 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9682 0.0472 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0984 -2.4362 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2241 -0.3295 2.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4267 0.7392 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5090 -1.6696 2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1475 -3.2782 1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0753 -2.5453 3.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8848 3.0192 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2206 3.1578 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1549 -0.0780 -3.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2840 -3.9965 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5636 -3.7565 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3683 -3.4273 -1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9007 1.6099 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9221 -1.9736 2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8038 2.1089 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2945 -1.7116 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4998 -1.2582 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5910 -2.2719 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5586 -3.0086 -2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3196 2.8409 2.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5795 3.2817 2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1655 1.3979 -1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4662 2.3861 -0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 24 1 0 0 0 0
4 14 2 0 0 0 0
5 22 1 0 0 0 0
5 27 1 0 0 0 0
6 25 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
12 17 2 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
20 23 2 0 0 0 0
20 42 1 0 0 0 0
21 26 2 0 0 0 0
21 43 1 0 0 0 0
22 25 2 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,3aR,7R,7aS)-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-7-prop-2-enyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one
4.2 InChl
InChI=1S/C21H24O6/c1-5-6-14-15(22)10-18(23-3)21(24-4)12(2)19(27-20(14)21)13-7-8-16-17(9-13)26-11-25-16/h5,7-10,12,14,19-20H,1,6,11H2,2-4H3/t12-,14+,19+,20+,21+/m1/s1
4.3 InChlKey
COELSLLVNMRXHB-KILKQMEOSA-N
4.4 Canonical SMILES
CC1C(OC2C1(C(=CC(=O)C2CC=C)OC)OC)C3=CC4=C(C=C3)OCO4
4.5 lsomeric SMILES
C[C@@H]1[C@H](O[C@@H]2[C@]1(C(=CC(=O)[C@@H]2CC=C)OC)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
