3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
-1.1688 1.1432 1.9207 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5931 1.3595 -0.3339 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6091 0.2943 -0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1879 0.9293 -0.5245 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0876 -0.6420 -0.6148 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9529 1.3941 0.7514 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0255 -1.2432 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3017 0.6817 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4241 -1.3053 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1556 -0.8410 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2008 1.5632 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9289 1.4466 -1.7829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3136 -0.5139 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3078 0.8588 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5709 -0.9247 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9449 -2.2322 -1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3882 0.2714 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1435 -2.2397 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8015 -0.8845 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1207 2.4779 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1511 -2.3057 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2545 -1.1961 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9971 0.9961 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7541 0.9718 1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2850 2.6195 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1534 -1.2920 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6106 -1.1749 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3676 1.2144 -2.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0589 2.5350 -1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9230 1.0025 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6619 1.4865 2.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4206 -2.5546 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9062 -2.6912 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7484 -2.6309 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3652 -2.9752 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7824 -2.1500 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 31 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 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 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 16 2 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 14 2 0 0 0 0
11 25 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 14 1 0 0 0 0
13 15 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,8R,8aR)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
4.2 InChl
InChI=1S/C15H18O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h7,11,13,16H,1,4-6H2,2-3H3/t11-,13+,15-/m0/s1
4.3 InChlKey
OAKMFBHDBVZTBA-LNSITVRQSA-N
4.4 Canonical SMILES
CC1=C2C[C@H]3C(=C)CC[C@H]([C@]3(C=C2OC1=O)C)O
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
