3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-0.1570 -2.1057 -1.1200 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7631 1.2737 0.3419 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8242 -2.5482 0.4725 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7105 0.0786 0.0967 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3827 -0.5140 0.3187 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6478 0.8402 -0.4148 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0164 -1.2107 -0.0043 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5892 -1.3414 -0.2281 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9413 2.1131 0.1228 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1941 0.9879 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1708 -0.3092 -0.3754 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7841 -0.4040 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3583 0.9463 0.4549 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5797 2.1375 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5001 -0.3691 1.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5038 3.3906 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5309 -0.9229 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4956 0.1538 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9318 -2.1965 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3704 0.7173 -1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2537 -1.8527 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4361 -1.6023 -1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1361 2.2037 1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5143 1.6196 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5670 1.4499 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1034 -0.0353 -1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5122 -0.6455 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3171 -0.4821 0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1656 0.7983 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8079 2.2633 -1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9821 3.0448 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 0.2161 2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4338 0.1156 2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4761 -1.3502 2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5533 3.5550 -0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9548 4.2770 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4261 3.3402 -1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3468 -1.5736 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6351 -2.9444 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2364 -3.0022 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9677 -2.4752 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 38 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 8 1 0 0 0 0
3 39 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 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
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 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 19 2 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,5R,5aS,8S,8aS,9S,9aS)-8,9-dihydroxy-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/C15H22O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-13,16-17H,2,4-6H2,1,3H3/t7-,9+,10+,11+,12-,13+,15+/m1/s1
4.3 InChlKey
BKVXPJGDTWUKIM-FJBRTZCWSA-N
4.4 Canonical SMILES
CC1CC2C(C(C3(C1CCC3O)C)O)C(=C)C(=O)O2
4.5 lsomeric SMILES
C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1CC[C@@H]3O)C)O)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
