3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
4.2538 0.0612 -0.5127 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7328 3.3393 0.7960 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0925 -1.5594 0.9129 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9996 -0.4475 0.7337 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4782 -0.3845 -0.2495 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9626 -0.0571 0.0816 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3389 0.8317 -0.8131 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2230 2.0202 0.2113 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9527 0.9970 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3603 -1.7306 -0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7341 -1.2878 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8342 0.4255 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9303 0.3766 -1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2116 2.2266 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1031 1.2433 -2.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9312 -2.8674 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3047 -2.5536 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7969 3.3523 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1724 -0.9901 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3680 0.0275 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8084 -0.3821 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3308 -1.4081 -0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8384 0.1791 1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6822 -1.4120 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0577 -0.5961 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7314 1.7936 1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9651 1.2982 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4542 0.6301 2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8961 -1.6908 -1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6782 -1.9859 -1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9674 -0.3793 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4332 1.2571 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7929 -0.1588 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9160 1.4507 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2068 0.3744 -2.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6325 1.9067 -2.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0489 1.7869 -2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9752 -3.7803 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2655 -3.0721 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9848 -3.3847 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7527 4.1098 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2298 3.7471 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8458 3.2593 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3320 0.8354 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8530 -0.8362 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8094 -2.0714 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9252 0.9822 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5095 -2.0066 -0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 14 2 0 0 0 0
3 19 2 0 0 0 0
4 23 1 0 0 0 0
4 24 1 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 25 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
8 26 1 0 0 0 0
9 14 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 17 2 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aR,7R,8S,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione
4.2 InChl
InChI=1S/C20H24O4/c1-13-16(21)10-20-12-24-18(22)15(20)4-3-5-17(20)19(13,2)8-6-14-7-9-23-11-14/h4,7,9,11,13,17H,3,5-6,8,10,12H2,1-2H3/t13-,17-,19+,20-/m1/s1
4.3 InChlKey
GJTVYZYQXAMSQY-VRPLWUDZSA-N
4.4 Canonical SMILES
C[C@@H]1C(=O)C[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)CCC4=COC=C4
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
