3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
2.5050 -0.8504 0.6041 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3503 -1.4903 -1.3247 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1944 0.6331 1.0784 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3111 -0.8519 0.2755 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3314 0.6992 0.0346 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1051 -1.2790 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3493 -1.1951 1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2601 -0.7767 -0.0989 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2011 1.1619 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1058 0.6727 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7391 1.1613 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7569 -0.6596 1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6754 -1.6426 -1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7585 0.8316 0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1784 1.3621 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0950 0.3815 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0954 1.8007 -1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4821 2.8109 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9420 -2.7695 -1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1066 1.1760 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1343 -2.3669 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2518 -0.8796 1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0155 -0.7695 2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4005 -2.2811 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2074 2.2550 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3448 0.7761 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3946 -0.8319 1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2105 -1.2251 0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0240 -1.4027 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6960 -1.4427 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5997 -2.7214 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5214 1.4099 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7694 1.1286 0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3822 2.0433 -2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1248 2.0981 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6411 3.1917 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6750 3.3934 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3905 2.9948 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0013 -2.6831 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4145 -3.3784 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8875 -3.2956 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
2 19 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 12 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 15 2 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,8aR,9aS)-9a-methoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
4.2 InChl
InChI=1S/C16H22O3/c1-10-6-5-7-15(3)9-16(18-4)13(8-12(10)15)11(2)14(17)19-16/h12H,1,5-9H2,2-4H3/t12-,15+,16-/m0/s1
4.3 InChlKey
JYNGEEVMOBHTOS-MAZHCROVSA-N
4.4 Canonical SMILES
CC1=C2CC3C(=C)CCCC3(CC2(OC1=O)OC)C
4.5 lsomeric SMILES
CC1=C2C[C@H]3C(=C)CCC[C@@]3(C[C@@]2(OC1=O)OC)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
