3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
-0.3103 -1.7346 -1.5923 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1133 0.8336 -1.1977 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6444 1.0520 -0.1312 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5372 2.5858 0.5640 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7407 3.0244 -0.5665 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7045 1.9325 2.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6296 -1.9841 -0.1982 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3054 -0.6535 0.6152 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1499 -2.4451 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3107 0.4672 0.1723 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0709 -1.2401 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3525 -3.0919 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7721 0.0118 0.3150 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1894 -0.2689 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4059 -0.8004 2.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8026 -2.7178 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1577 -1.2646 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6061 -3.0994 1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4199 -3.5140 -1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6101 1.0694 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5243 -0.9266 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9667 1.3545 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9325 0.4058 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5379 -1.9837 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8346 2.1498 -1.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0318 1.9451 0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1635 1.1093 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8686 2.4268 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6544 2.3851 -2.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9385 2.9716 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1904 1.3336 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0079 -0.9897 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1241 -1.5173 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2477 -3.3192 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1477 -4.0295 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0012 -0.2212 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1167 0.1338 2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2638 -1.5718 2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4064 -1.0182 2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4369 -3.3572 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0043 -2.9735 -1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6149 -3.5188 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9533 -3.9282 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6691 -2.4062 1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4816 -3.7892 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1667 -3.1519 -2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8550 -4.4339 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8385 -0.9822 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9304 1.8583 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6147 -2.7073 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2787 -2.5034 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5380 -1.5645 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1476 0.7135 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4629 3.3265 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1792 1.7835 -3.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4266 3.4407 -3.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5766 2.1355 -3.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4082 3.5130 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2445 3.6867 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8322 2.4863 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 48 1 0 0 0 0
2 10 1 0 0 0 0
2 25 1 0 0 0 0
3 13 1 0 0 0 0
3 26 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 25 2 0 0 0 0
6 26 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 20 2 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 21 2 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
23 27 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
27 28 2 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate
4.2 InChl
InChI=1S/C24H30O6/c1-13-16-7-9-24(27)22(4,5)12-20(29-14(2)25)21(30-15(3)26)23(24,6)18(16)11-19-17(13)8-10-28-19/h8,10-11,20-21,27H,7,9,12H2,1-6H3/t20-,21-,23-,24+/m0/s1
4.3 InChlKey
FETPRYGDJQBBEF-HIGZBPRKSA-N
4.4 Canonical SMILES
CC1=C2CCC3(C(CC(C(C3(C2=CC4=C1C=CO4)C)OC(=O)C)OC(=O)C)(C)C)O
4.5 lsomeric SMILES
CC1=C2CC[C@@]3([C@@](C2=CC4=C1C=CO4)([C@H]([C@H](CC3(C)C)OC(=O)C)OC(=O)C)C)O
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
