3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-4.5792 -0.5196 -0.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1812 -0.3452 -1.2962 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9620 0.0215 0.1147 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1510 1.2373 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2606 0.1114 0.7689 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6134 0.8277 -1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2564 -0.5624 -1.3878 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4429 -1.6512 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9914 -1.2216 0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3932 2.5814 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3729 1.5041 1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1146 -0.0265 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2401 -1.9634 1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2503 0.1557 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5562 0.0255 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7563 -0.3245 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7170 0.1930 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7637 -0.0432 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1299 0.3743 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7475 0.8472 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3205 1.5776 -1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3598 -0.8236 -2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5581 -1.8893 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0371 -2.5714 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0039 2.8902 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0515 3.3785 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5475 2.5194 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0504 2.2370 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9553 0.6036 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0522 1.9073 2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1528 -0.2746 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9191 -1.6430 2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7696 -2.9077 1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9714 -1.4019 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2051 0.4127 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3680 -1.3158 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3493 0.4257 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8948 0.4501 1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 34 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 2 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 2 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(E)-2-[(1S,4S)-4-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]ethenyl]-2H-furan-5-one
4.2 InChl
InChI=1S/C15H20O3/c1-10-6-12(16)8-15(2,3)13(10)5-4-11-7-14(17)18-9-11/h4-5,7,12-13,16H,1,6,8-9H2,2-3H3/b5-4+/t12-,13-/m1/s1
4.3 InChlKey
UIHDTNVVJIKGAY-IJWDBEHRSA-N
4.4 Canonical SMILES
CC1(C[C@@H](CC(=C)[C@H]1/C=C/C2=CC(=O)OC2)O)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
