3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
2.7533 1.1364 0.3792 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7730 -2.6840 0.2734 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6846 -0.0477 -0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3903 -0.6276 0.2749 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6290 0.7439 -0.4262 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5004 -1.4741 -0.4086 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9600 1.9937 0.2023 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0151 -1.2997 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1734 0.8540 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1345 -0.3880 -0.4102 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7230 -0.5692 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5673 2.0460 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3468 0.8199 0.4846 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6305 -0.5635 1.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5305 3.2986 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4943 -1.0054 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4704 0.0363 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8742 -2.2694 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2915 0.6657 -1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2068 -1.7260 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1763 2.0168 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1224 -2.0631 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2821 -1.8698 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5043 1.3962 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5619 1.3912 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9739 -0.0678 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3823 -0.7280 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3226 -0.7737 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8122 2.2515 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9547 2.9179 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1510 0.6109 1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6141 -1.5638 2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8581 0.0201 2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5959 -0.1141 2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0032 4.1709 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4314 3.3172 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5877 3.4275 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5204 -3.1122 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1538 -3.0347 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9110 -2.5763 -0.4701 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 6 1 0 0 0 0
2 38 1 0 0 0 0
3 17 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 14 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 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
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 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
(3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one
4.2 InChl
InChI=1S/C15H22O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-13,16H,2,4-7H2,1,3H3/t8-,10-,11+,12+,13+,15+/m1/s1
4.3 InChlKey
BOPADYWRUULRBD-MBICNOSFSA-N
4.4 Canonical SMILES
CC1CC2C(CC3(C1CCC3O)C)C(=C)C(=O)O2
4.5 lsomeric SMILES
C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1CC[C@@H]3O)C)C(=C)C(=O)O2
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
