3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
0.9378 -0.0671 1.6538 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6108 1.9741 1.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4942 -0.8225 1.7604 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9618 0.3808 0.2858 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3306 1.0801 0.0582 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0621 -0.8537 -0.6374 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3158 -0.0969 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5200 -1.3202 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2581 1.2727 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0407 -1.9700 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4585 1.8778 -1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5869 0.5821 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1367 -1.9037 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4049 -3.2723 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7701 -0.7124 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6951 1.0853 -0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6870 2.3904 -1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0148 0.3756 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9883 -0.5196 -1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7049 -0.2726 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1880 0.0780 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9513 -1.7339 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5776 -2.0999 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1428 1.7238 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2679 2.0817 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4811 2.2570 -1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2204 1.2857 -2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8174 2.7657 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9913 0.7210 2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5256 2.2876 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7430 -2.8027 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2390 -3.7610 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6901 -3.0891 -2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4297 -3.9820 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7032 2.2114 -2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5813 2.9685 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8371 3.0366 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5771 0.7067 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6161 0.6178 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9423 -0.7156 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 29 1 0 0 0 0
2 5 1 0 0 0 0
2 30 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aR,8aS)-3,3a-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,4,8a-tetrahydroazulen-6-one
4.2 InChl
InChI=1S/C15H22O3/c1-9(2)11-8-15(18)12(5-6-14(15,4)17)10(3)7-13(11)16/h7,12,17-18H,5-6,8H2,1-4H3/t12-,14-,15+/m0/s1
4.3 InChlKey
MBUWIGIPGMJVMN-AEGPPILISA-N
4.4 Canonical SMILES
CC1=CC(=O)C(=C(C)C)CC2(C1CCC2(C)O)O
4.5 lsomeric SMILES
CC1=CC(=O)C(=C(C)C)C[C@]2([C@H]1CC[C@]2(C)O)O
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
