3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
-0.6698 -2.0333 1.0385 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2817 1.6497 -1.1326 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4530 -0.2747 0.0814 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8057 -0.9562 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3720 -0.9078 -0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2212 -1.1349 -0.5773 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8240 -1.3992 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5839 1.2252 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1441 -0.4807 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7727 2.1834 0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9564 1.0412 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8625 -0.3366 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6925 -2.4577 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6718 2.1182 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7917 -2.4724 -1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5460 1.4109 0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9989 2.8249 -1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1879 -0.3669 1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1408 -0.8167 -1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -1.7430 -1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0104 -0.1627 -1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1436 -0.4751 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0063 -0.9573 1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1916 -0.6512 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1680 3.1987 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9216 1.9155 1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6182 1.4050 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2946 1.5201 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8198 -0.8575 0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0482 0.7166 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5708 -0.4084 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2352 -2.6666 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6875 -2.9181 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1207 -2.9833 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1196 -2.9511 -1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9265 -3.1662 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7630 -2.3326 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1856 0.9630 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6133 3.8499 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0707 2.9030 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5407 2.3096 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 8 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 22 1 0 0 0 0
8 10 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
11 16 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,6E,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione
4.2 InChl
InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6+/t12-,13-/m0/s1
4.3 InChlKey
KDPFMRXIVDLQKX-NHFJXKHHSA-N
4.4 Canonical SMILES
CC1CCC=C(CC(=O)C(CC1=O)C(C)C)C
4.5 lsomeric SMILES
C[C@H]1CC/C=C(/CC(=O)[C@@H](CC1=O)C(C)C)\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
