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
-5.6730 -0.5028 -0.3747 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4572 -1.7436 -0.2898 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3483 1.7507 -0.1597 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8643 -0.6789 0.5355 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4917 -1.0474 -0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2904 0.7397 0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0219 -0.9822 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6295 -0.7964 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5200 0.2363 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7464 1.0236 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 -0.5779 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2592 -1.1752 1.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0109 0.6717 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6530 0.5616 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8916 -0.7010 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9287 0.6081 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8095 0.6849 1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7681 1.9288 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2526 -1.3983 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1872 -2.0537 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1669 -0.3525 -1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7068 1.4996 0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0803 0.8760 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3938 -1.8756 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4124 -1.0130 -1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1492 1.9101 1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9868 -0.2311 -1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3458 -1.0996 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9918 -2.2061 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8880 -0.5217 2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6264 -0.1998 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7989 0.5474 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0372 1.4367 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0947 1.4575 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7568 0.8878 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4544 -0.2790 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2099 2.8363 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9335 1.9242 -1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7468 1.9835 -0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6258 -0.2950 -0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 40 1 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 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 10 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 2 0 0 0 0
9 16 1 0 0 0 0
10 26 1 0 0 0 0
11 15 1 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 14 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(E)-6-methyl-4-oxohept-2-en-2-yl]cyclohexene-1-carboxylic acid
4.2 InChl
InChI=1S/C15H22O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,17,18)/b11-9+/t12-/m0/s1
4.3 InChlKey
IVWKCWHRLFIGCR-ZKQHCESOSA-N
4.4 Canonical SMILES
CC(C)CC(=O)C=C(C)C1CCC(=CC1)C(=O)O
4.5 lsomeric SMILES
CC(C)CC(=O)/C=C(\C)/[C@@H]1CCC(=CC1)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
