3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
1.5474 -1.5730 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6102 3.0250 -0.9254 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8272 -1.6601 -0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7052 -0.8791 -0.5109 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5558 -0.5696 0.3096 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2451 0.7468 -0.0331 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6824 0.2933 -0.7592 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6991 1.9326 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7023 0.4428 0.3164 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9898 -0.4293 -1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6082 -1.9598 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7608 1.3243 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6966 2.4089 0.3613 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0461 -1.6843 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7983 -1.0277 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6926 1.2580 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2419 -3.0133 0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7267 1.3646 1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3894 -1.2525 -1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3489 -0.6392 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1667 0.9461 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3642 0.8283 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6880 1.6754 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3948 2.7744 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8904 0.5731 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9426 -0.7256 -2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8846 0.1918 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9880 3.2110 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5033 -2.5114 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6270 -1.5105 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5747 1.0748 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5670 2.3297 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7216 0.9900 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2069 -3.2079 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9823 -3.7151 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7396 2.1372 2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5292 0.6401 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0283 3.7557 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 38 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 13 1 0 0 0 0
12 18 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aS,5R,6aR,9aR,9bS)-5-hydroxy-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
4.2 InChl
InChI=1S/C15H20O3/c1-7-4-5-10-8(2)12(16)6-11-9(3)15(17)18-14(11)13(7)10/h9-14,16H,1-2,4-6H2,3H3/t9-,10-,11-,12+,13-,14-/m0/s1
4.3 InChlKey
NMUKFBVCUMTQOB-GAURVVSWSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]2C[C@H](C(=C)[C@@H]3CCC(=C)[C@@H]3[C@H]2OC1=O)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
