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
-2.4990 -2.5649 0.1239 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8329 1.0439 0.2821 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6872 -0.3119 0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4051 -0.4524 -0.5844 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6792 1.0077 -0.1515 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6905 -1.1674 -0.0694 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1346 -1.1320 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2588 0.8597 1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9671 -0.5001 1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1549 -0.4272 -0.4358 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6507 2.1142 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4153 0.8054 0.4096 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8840 -1.0076 -1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6697 2.0215 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4391 -1.1509 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2280 3.4606 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4824 -0.1415 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7156 -2.4569 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3577 -0.5070 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5053 1.3402 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1878 -1.2344 1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1121 -2.1534 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4688 0.8776 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9557 1.6718 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0406 -0.3754 1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5799 -1.1032 2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1268 -0.1732 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2252 0.6402 1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7565 -1.5527 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1806 0.0342 -1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6517 -1.4421 -1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2691 2.9269 -0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2957 -2.9218 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9957 3.7586 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4719 4.2526 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6830 3.4138 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9505 -3.1983 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7144 -2.8248 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 33 1 0 0 0 0
2 12 1 0 0 0 0
2 17 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 7 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 21 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 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 27 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,5aR,8S,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
4.2 InChl
InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h6,10-13,17H,2,4-5,7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1
4.3 InChlKey
APMKESKZWHNIDJ-PFFFPCNUSA-N
4.4 Canonical SMILES
CC1=CC2C(CC3C1CCC3(C)O)C(=C)C(=O)O2
4.5 lsomeric SMILES
CC1=C[C@H]2[C@H](C[C@@H]3[C@H]1CC[C@]3(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
