3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 1 0 0 0 0 0999 V2000
1.8046 1.1795 -0.0279 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8653 1.8264 0.9586 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6371 0.0024 0.7119 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9795 -1.3204 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4817 0.8235 -0.4710 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3672 -0.6180 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0088 -0.3903 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5545 1.6572 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9648 1.0726 0.1506 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9428 -2.6522 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4382 -1.6579 -1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 1.0917 -1.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5386 -1.0721 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4690 0.0575 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8430 -0.4054 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0264 -0.7818 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5433 2.6994 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2861 1.7260 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3111 1.1566 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6059 -2.5032 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9386 -3.1090 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2716 -3.3794 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6808 -0.7710 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6675 -2.2188 -2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3447 -2.2750 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8124 2.1071 -2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1314 0.4132 -2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5398 0.9970 -2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 -2.0472 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7524 1.4451 0.8434 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 9 1 0 0 0 0
2 30 1 0 0 0 0
3 14 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 13 2 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7aR)-6-hydroxy-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one
4.2 InChl
InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3/t7?,11-/m1/s1
4.3 InChlKey
XEVQXKKKAVVSMW-PLNQYNMKSA-N
4.4 Canonical SMILES
C[C@@]12CC(CC(C1=CC(=O)O2)(C)C)O
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
