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
-2.6300 1.1340 0.4014 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5586 0.0428 -0.1344 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1269 -3.0751 0.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4958 -1.8522 -1.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0534 -0.6415 0.1705 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4810 -1.1872 0.0674 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2226 0.8444 0.4928 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2613 -1.4301 1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3551 0.0318 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1785 -0.9775 1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5407 1.7355 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6977 -2.0112 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6042 2.4305 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0560 -0.7825 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4596 2.4164 0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7777 1.6408 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7292 0.3291 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1177 3.2895 -1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2549 -1.9376 -0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5374 -0.7691 -0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7466 -1.7808 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9344 1.0784 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2528 -2.4874 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8093 -1.3985 2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6440 -1.7134 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1367 -0.0656 2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0557 1.8066 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7248 -2.3892 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0194 -2.8700 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5316 -1.4129 -2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6935 3.4530 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9076 2.0327 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2164 1.4789 1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4952 2.2849 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3545 0.3181 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2252 4.3267 -1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4439 3.2906 -2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0931 2.9322 -1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2503 -3.8737 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 9 2 0 0 0 0
3 19 1 0 0 0 0
3 39 1 0 0 0 0
4 19 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 20 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 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
11 13 2 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
16 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
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aS,6E,10Z,11aS)-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carboxylic acid
4.2 InChl
InChI=1S/C15H20O4/c1-9-4-3-5-11(14(16)17)6-7-12-10(2)15(18)19-13(12)8-9/h5,8,10,12-13H,3-4,6-7H2,1-2H3,(H,16,17)/b9-8-,11-5+/t10-,12-,13+/m0/s1
4.3 InChlKey
JQZMBVCHIJERNH-FLDHLNJCSA-N
4.4 Canonical SMILES
CC1C2CCC(=CCCC(=CC2OC1=O)C)C(=O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]2CC/C(=C\CC/C(=C\[C@H]2OC1=O)/C)/C(=O)O
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
