3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
3.2367 3.2848 -0.5568 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6362 -1.8293 0.6891 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7658 -3.6922 0.0700 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8364 1.4656 0.2854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6949 0.2596 -0.5245 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1155 0.9925 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0919 -0.1418 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2336 1.4396 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3501 -0.8754 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1020 2.6804 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5371 2.3810 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7998 0.6486 -2.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3951 -1.4340 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0214 -2.1566 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7958 -0.4916 -0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3802 0.8056 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5156 1.0699 1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 -2.5175 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4818 -0.0779 0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9857 -3.3033 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9216 0.2914 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9214 -0.5257 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5282 1.4923 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0677 0.2341 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1845 1.1278 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7585 1.7922 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0762 3.2421 1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7081 3.3312 -0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9375 -0.2397 -2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6418 1.3121 -2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0996 1.1657 -2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3327 -1.3124 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8568 0.3235 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0885 1.6314 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1235 0.7746 -1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9304 -0.1090 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1066 1.9714 1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1207 0.2144 2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6333 1.1121 2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4833 -0.9233 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0123 0.7391 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9295 -3.9514 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0255 -2.9951 0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7390 -3.9027 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6190 -2.7957 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8255 -1.5427 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1866 2.4179 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0764 0.0537 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 13 1 0 0 0 0
2 45 1 0 0 0 0
3 18 2 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 13 2 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 18 1 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
15 19 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 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
(4aR)-5-[2-(furan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione
4.2 InChl
InChI=1S/C20H24O4/c1-12-14(6-5-13-8-10-24-11-13)20(4)9-7-15(21)19(2,3)18(20)17(23)16(12)22/h8,10-11,23H,5-7,9H2,1-4H3/t20-/m1/s1
4.3 InChlKey
ZYGCNVZJOXIOKZ-HXUWFJFHSA-N
4.4 Canonical SMILES
CC1=C([C@]2(CCC(=O)C(C2=C(C1=O)O)(C)C)C)CCC3=COC=C3
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
