3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
2.7005 -1.3817 0.2296 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5398 -1.3761 -1.7983 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5662 -1.0319 0.9816 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5401 -0.2767 1.0502 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0733 -0.8441 -0.1032 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9158 0.7044 0.0872 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2625 -1.5503 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4946 -0.9865 -0.4322 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2861 1.2581 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1908 -1.3311 0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5154 0.4943 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4629 -1.2307 -1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2369 1.4343 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6512 0.9311 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4777 -0.5502 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4127 0.8439 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4311 -0.2715 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2084 2.8703 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1233 2.2944 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6630 0.8782 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1825 -2.6288 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4151 -1.4543 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4234 2.3225 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1148 1.1792 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8899 -1.2256 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4044 -2.3910 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7835 -0.8142 -2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4650 -0.8851 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4595 -2.3201 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3569 1.3655 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6069 3.4704 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2096 3.3140 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7864 2.9553 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2215 -2.2922 -1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0636 2.5075 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4041 3.0654 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2964 2.3864 1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 8 1 0 0 0 0
2 34 1 0 0 0 0
3 15 2 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 2 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
16 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,8aR,9aS)-9a-hydroxy-3,5,8a-trimethyl-4,4a,8,9-tetrahydrobenzo[f][1]benzofuran-2,7-dione
4.2 InChl
InChI=1S/C15H18O4/c1-8-4-10(16)6-14(3)7-15(18)12(5-11(8)14)9(2)13(17)19-15/h4,11,18H,5-7H2,1-3H3/t11-,14+,15-/m0/s1
4.3 InChlKey
PASWZWOWOOCKAU-GLQYFDAESA-N
4.4 Canonical SMILES
CC1=CC(=O)CC2(C1CC3=C(C(=O)OC3(C2)O)C)C
4.5 lsomeric SMILES
CC1=CC(=O)C[C@]2([C@H]1CC3=C(C(=O)O[C@]3(C2)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
