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
-1.0724 -1.8574 0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9183 2.8087 -0.0467 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7558 2.8006 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4666 0.1380 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3902 -1.3667 0.4262 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0069 0.4385 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3126 -0.6952 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2810 0.9250 1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0269 0.3841 -1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4384 -2.2815 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1435 -0.7667 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3347 1.7383 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8855 0.4268 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1746 1.7268 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8295 -1.9872 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2831 0.4022 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2259 -2.0127 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9501 -0.8216 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4610 -1.4664 1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3068 0.5444 1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3382 1.9881 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8404 0.8543 2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0868 0.1136 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4892 -0.1941 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9469 1.4417 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3163 -2.3600 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4519 -1.9378 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3236 -3.2985 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2929 -2.9326 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8641 1.3198 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7493 -2.9646 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0357 -0.8478 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 12 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 8 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
6 7 2 0 0 0 0
6 12 1 0 0 0 0
7 11 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 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 14 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 18 2 0 0 0 0
17 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
(2R)-2,3,3-trimethyl-2H-benzo[g][1]benzofuran-4,5-dione
4.2 InChl
InChI=1S/C15H14O3/c1-8-15(2,3)11-13(17)12(16)9-6-4-5-7-10(9)14(11)18-8/h4-8H,1-3H3/t8-/m1/s1
4.3 InChlKey
WGENOABUKBFVAA-MRVPVSSYSA-N
4.4 Canonical SMILES
C[C@@H]1C(C2=C(O1)C3=CC=CC=C3C(=O)C2=O)(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
