3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
3.4587 1.0011 -0.2057 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1726 -1.1933 -0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2968 0.7530 0.1873 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0059 -0.5851 -0.2637 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5710 -0.6341 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1395 0.6833 -0.4219 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0357 1.9699 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1772 0.6747 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2647 -1.8351 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5387 1.9461 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2285 0.9156 1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8391 -0.5926 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1994 1.6692 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1163 -1.8019 -1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1028 -0.8758 1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2383 -1.7393 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2902 -0.3556 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8345 -0.6267 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0674 0.7447 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8793 1.9986 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6145 2.9042 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2576 0.7059 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0627 0.6840 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5750 -2.7256 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5245 -2.0035 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7491 2.0509 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9974 2.8143 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2305 1.8709 2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2097 0.9263 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3529 0.1248 2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1720 2.5866 -0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1654 1.9410 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2121 -1.7867 -1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7546 -1.7391 -2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8197 -2.7762 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9306 -0.0372 1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1899 -1.0250 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6718 -1.7734 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8193 -2.6219 0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 12 1 0 0 0 0
6 13 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 22 1 0 0 0 0
8 23 1 0 0 0 0
9 16 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one
4.2 InChl
InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h5,11-12H,4,6-9H2,1-3H3/t11-,12-,15+/m0/s1
4.3 InChlKey
UMUMRNRVJNFLPT-SLEUVZQESA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CC=C3C2COC3=O)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1CC=C3[C@@H]2COC3=O)(C)C
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
