3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-1.1977 1.1296 -0.4826 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1890 -0.4319 1.8564 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3413 1.4922 -1.2541 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1871 -0.9496 -0.5143 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8605 0.1418 0.5648 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6559 0.4422 0.6565 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3557 -2.2249 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5244 -0.8077 0.7961 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6966 -1.3291 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1469 -1.9591 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7997 1.3390 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6230 -0.1180 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8936 -0.4791 -1.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2754 0.9913 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8275 -0.2129 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5464 0.9050 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4197 2.6198 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0602 -0.5485 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8279 1.0926 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6723 -2.6676 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5488 -2.9888 -0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5254 -1.1591 1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9475 -2.0604 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9084 -1.8242 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6560 -2.8735 0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5216 -1.7789 -1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5807 0.2735 -1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6597 -0.4364 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3885 0.4669 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1710 -0.3374 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2453 -1.2231 -2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8970 1.8677 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5471 0.6704 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0255 0.2441 2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3820 2.9274 0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1539 3.4127 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2195 -1.3666 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9347 -0.0212 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
2 5 1 0 0 0 0
2 34 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
12 28 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 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,5aS,9aS,9bS)-9a-hydroxy-5a-methyl-3,9-dimethylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
4.2 InChl
InChI=1S/C15H20O3/c1-9-5-4-7-14(3)8-6-11-10(2)13(16)18-12(11)15(9,14)17/h11-12,17H,1-2,4-8H2,3H3/t11-,12+,14+,15-/m1/s1
4.3 InChlKey
NCECWMQYVUVUKL-PAPYEOQZSA-N
4.4 Canonical SMILES
C[C@@]12CCCC(=C)[C@]1([C@@H]3[C@H](CC2)C(=C)C(=O)O3)O
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
