3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
2.3896 -2.0103 -0.3460 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0556 2.3010 0.4179 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7642 -2.4229 0.2220 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7726 0.6902 0.4792 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6969 1.5716 -0.4116 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0169 -0.7838 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 1.1249 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0788 0.9150 1.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6822 0.0751 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1217 1.0683 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2504 1.6589 -1.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0605 -1.6926 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2788 -1.2382 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4366 -1.2485 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4646 -0.2028 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0897 0.1078 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4714 -1.1900 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9816 1.2762 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6983 2.5929 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1001 0.6316 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9473 1.9684 2.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3970 0.3324 2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9075 1.7915 -0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1888 0.6710 -2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2705 2.1372 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9552 2.2605 -2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2712 -2.7306 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5039 -0.5115 -0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4253 -1.6720 -0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7441 2.0185 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8747 1.7494 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0323 0.9928 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 7 2 0 0 0 0
3 14 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 8 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 12 2 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 13 2 0 0 0 0
9 16 1 0 0 0 0
10 15 2 0 0 0 0
10 23 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 13 1 0 0 0 0
12 27 1 0 0 0 0
14 15 1 0 0 0 0
15 28 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,5S)-3,4a,5-trimethyl-5H-benzo[f][1]benzofuran-4,8-dione
4.2 InChl
InChI=1S/C15H14O3/c1-8-7-18-12-6-10-11(16)5-4-9(2)15(10,3)14(17)13(8)12/h4-7,9H,1-3H3/t9-,15-/m0/s1
4.3 InChlKey
VWPITYIXOFCDEN-VFZGTOFNSA-N
4.4 Canonical SMILES
C[C@H]1C=CC(=O)C2=CC3=C(C(=CO3)C)C(=O)[C@@]12C
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
