3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
2.6890 1.5332 -0.3287 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9774 0.9852 0.2359 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9161 -0.5012 -0.3362 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2411 1.7964 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3530 -1.2586 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5557 -0.3950 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4661 0.9654 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2409 -1.2366 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9521 1.0142 1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2849 1.6353 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9377 -0.6888 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3874 -0.5302 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3910 0.9031 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2474 -2.7300 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5840 0.5139 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5707 -2.0065 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7955 -0.4144 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3666 2.7370 0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0824 2.0520 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4861 -2.1816 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2505 -1.5420 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0120 0.6340 2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0708 2.0387 2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7608 0.4143 2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3301 2.7159 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3542 -1.0162 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3270 1.3764 -0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7405 -3.0395 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7419 -3.1893 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2649 -3.1340 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6237 0.8006 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3131 -2.6768 -0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6619 -1.9264 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2327 -2.4674 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 13 2 0 0 0 0
10 25 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,8aS)-3,5,8a-trimethyl-4a,9-dihydro-4H-benzo[f][1]benzofuran
4.2 InChl
InChI=1S/C15H18O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h4-6,9,13H,7-8H2,1-3H3/t13-,15+/m0/s1
4.3 InChlKey
AUSAHAHDEVYCOC-DZGCQCFKSA-N
4.4 Canonical SMILES
CC1=CC=CC2(C1CC3=C(C2)OC=C3C)C
4.5 lsomeric SMILES
CC1=CC=C[C@]2([C@H]1CC3=C(C2)OC=C3C)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
