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
2.6602 -1.6315 -0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5088 -1.5299 0.2448 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7623 -0.7030 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9351 0.6166 -0.2286 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2046 1.2855 0.4008 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3435 1.2070 0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0120 -0.9112 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4985 0.6150 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8493 0.8799 -1.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5654 0.3807 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3089 2.7991 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2481 -1.6508 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1652 -1.5779 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4263 -1.0222 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4708 -0.8787 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8511 0.7026 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5508 -0.5835 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5455 2.0025 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1496 1.1330 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1821 1.2562 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5183 2.2338 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6928 0.8092 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3435 1.0146 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0139 0.3802 -2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7368 0.5169 -2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7444 1.9479 -1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4290 3.3259 0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4325 3.0479 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1779 3.2021 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2161 -2.7327 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1947 -2.6539 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2708 1.9757 1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8467 2.8203 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0801 2.2356 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 15 2 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 7 1 0 0 0 0
4 9 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 12 1 0 0 0 0
7 13 2 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 2 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
16 17 1 0 0 0 0
16 18 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
4. 国际命名与标识
4.1 IUPAC Name
(4aR,5S)-3,4a,5-trimethyl-5,6-dihydro-4H-benzo[f][1]benzofuran-2,7-dione
4.2 InChl
InChI=1S/C15H16O3/c1-8-4-11(16)5-10-6-13-12(7-15(8,10)3)9(2)14(17)18-13/h5-6,8H,4,7H2,1-3H3/t8-,15+/m0/s1
4.3 InChlKey
UUHIOHRKWZKCRA-VXJOIVPMSA-N
4.4 Canonical SMILES
C[C@H]1CC(=O)C=C2[C@@]1(CC3=C(C(=O)OC3=C2)C)C
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
