3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-2.4946 -0.8163 -0.5897 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3650 -0.1820 -2.5352 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3143 1.1735 1.4219 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9828 0.1626 0.8592 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2161 -0.4614 -1.1384 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8870 0.8219 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2214 -1.6341 -0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8178 0.8121 -0.4284 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3623 1.5857 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4836 -0.3900 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4748 1.1678 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8833 1.1971 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2696 -1.9630 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7903 -1.7274 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5658 -1.9773 0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9196 0.1592 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7120 2.0479 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0423 2.3882 1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7785 -2.3647 1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6231 -1.4480 -1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6945 -2.5442 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6595 0.5589 -1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6631 1.4254 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2200 2.6659 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5536 -0.2303 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5149 -0.4697 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4977 -2.5339 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5956 -1.8247 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7926 -2.2313 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2354 2.9042 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6706 1.8661 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9143 2.3331 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2908 -1.0195 -3.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8989 2.9861 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1586 3.0322 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2112 2.0834 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3092 -1.4889 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3449 -2.8826 2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5015 -3.0516 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 16 1 0 0 0 0
2 5 1 0 0 0 0
2 33 1 0 0 0 0
3 11 2 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 2 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S,9Z,11aR)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione
4.2 InChl
InChI=1S/C15H20O4/c1-9-5-4-6-10(2)13(16)7-12-11(3)14(17)19-15(12,18)8-9/h5,10,18H,4,6-8H2,1-3H3/b9-5-/t10-,15+/m0/s1
4.3 InChlKey
SCOXWKWLFRIELY-LPBQMQTMSA-N
4.4 Canonical SMILES
CC1CCC=C(CC2(C(=C(C(=O)O2)C)CC1=O)O)C
4.5 lsomeric SMILES
C[C@H]1CC/C=C(\C[C@@]2(C(=C(C(=O)O2)C)CC1=O)O)/C
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
