3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
-0.5352 0.4857 1.4884 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5021 -0.3611 -0.5564 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9338 0.1599 -0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4136 -1.8283 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 -2.5709 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6041 0.5740 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1300 1.6747 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3982 0.1384 1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0389 1.5695 -1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1350 -1.9581 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5419 1.8684 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6801 1.2372 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9755 -0.2343 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8360 -1.1296 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4793 -2.2935 1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7939 2.6680 1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1889 -0.3271 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5922 -0.4937 -1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2741 -2.3869 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4649 -1.8954 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1402 -2.6017 -1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2017 -3.6188 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4369 2.6047 -0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1449 1.4486 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8983 0.8812 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4654 0.3912 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3061 -0.8447 1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6221 2.3307 -0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0946 1.8303 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5554 1.6435 -1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4830 1.3463 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6018 1.8078 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2292 -0.3084 0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8628 -0.5525 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4916 -0.9979 -1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4834 -3.3805 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7449 -1.8667 2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4678 -1.9395 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8068 2.8454 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9904 3.1581 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 17 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 10 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,5E)-5-methyl-9-methylidene-2-propan-2-ylcyclodec-5-en-1-one
4.2 InChl
InChI=1S/C15H24O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,11,14H,4-5,7-10H2,1-3H3/b12-6+/t14-/m0/s1
4.3 InChlKey
QTFJNWQFKJITEE-CYIWUNGXSA-N
4.4 Canonical SMILES
CC1=CCCC(=C)CC(=O)C(CC1)C(C)C
4.5 lsomeric SMILES
C/C/1=C\CCC(=C)CC(=O)[C@@H](CC1)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
