3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
3.4859 -0.6509 -0.4462 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2244 0.0087 -0.2653 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6675 1.1523 0.3407 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1008 -2.3292 -0.1656 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1103 -0.9113 -0.7142 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6134 -2.1210 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4055 0.2942 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7000 -1.0236 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0613 0.2414 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2715 1.2032 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4028 -3.3585 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1058 -1.0704 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8406 1.4065 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6118 0.6110 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2331 1.3350 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8651 0.0984 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0937 2.5007 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0283 2.5969 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8990 0.0166 0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0229 -2.7559 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9855 -1.0456 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8306 -1.9916 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1718 -3.0159 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4193 -3.6948 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2348 -4.2496 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4055 -2.9432 1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6236 -2.0264 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3651 2.3816 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1910 3.3295 0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8501 2.6294 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1217 2.5729 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4197 3.4368 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8646 2.4993 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4171 2.8542 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6691 0.9254 1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6228 -0.8664 1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9755 -0.0135 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 14 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 14 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 16 2 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,5R)-7-methoxy-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one
4.2 InChl
InChI=1S/C16H18O3/c1-8-6-14-15(10(3)16(17)19-14)12-5-9(2)13(18-4)7-11(8)12/h5,7-8,14H,6H2,1-4H3/t8-,14+/m1/s1
4.3 InChlKey
CEVWVTGBJBHAMO-CLAHSXSESA-N
4.4 Canonical SMILES
C[C@@H]1C[C@H]2C(=C(C(=O)O2)C)C3=C1C=C(C(=C3)C)OC
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
