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
-3.5179 0.5929 0.3687 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4804 -3.1642 -0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3223 2.5221 0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0362 -0.5229 0.2139 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1962 0.6869 -0.3473 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5948 -0.3544 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6733 1.9787 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9651 1.0122 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1835 2.1931 0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5218 -1.8700 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2511 0.3746 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2624 0.8753 -1.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2285 -0.4884 -1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2535 -1.4472 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7820 -0.8379 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9627 -2.0504 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3768 1.3077 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2221 -0.8083 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7897 -0.5547 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3896 1.9519 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1796 2.8588 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0392 1.2054 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7805 0.9734 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4816 2.3857 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4492 3.0960 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0307 -2.7022 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6864 -1.9628 -1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2250 1.2497 -2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0502 -0.0505 -2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4772 1.6149 -2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3230 -0.5097 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9253 -1.4156 -1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9911 0.3436 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8026 -1.4804 2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1615 -2.4427 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3248 -1.2535 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8088 -1.2958 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4755 -1.2292 1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 16 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 18 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
(5aS,9aS)-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1,4-dione
4.2 InChl
InChI=1S/C15H20O3/c1-14(2)5-4-6-15(3)11(14)7-10(16)9-8-18-13(17)12(9)15/h11H,4-8H2,1-3H3/t11-,15-/m0/s1
4.3 InChlKey
DUXBZCLJTPCFOX-NHYWBVRUSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CC(=O)C3=C2C(=O)OC3)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1CC(=O)C3=C2C(=O)OC3)(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
