3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
-2.9042 -1.3058 -1.5040 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3538 -0.7977 2.0899 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7178 -0.8521 0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9078 0.9440 -0.0664 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4103 0.2586 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7948 2.4938 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7988 -0.2229 -0.5764 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5979 0.4954 -1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0230 -0.7454 0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4409 0.4117 -0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8135 -1.5060 1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5571 -0.6697 1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8650 -1.0116 -1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1239 3.2266 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1581 2.9539 1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9034 0.7743 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8029 -1.5272 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5294 -2.9197 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5836 0.6661 0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1293 2.8339 -0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5681 0.9941 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0055 0.8008 -2.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8981 -1.4057 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2216 0.0970 1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3126 1.0462 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6547 -2.4332 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9777 -1.7645 2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3282 -1.2488 -2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9236 -1.5688 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8967 2.8454 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0126 4.3002 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4803 3.1266 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7507 2.6213 2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0934 4.0468 1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8600 2.5706 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8937 0.3139 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8735 1.6637 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8178 1.0984 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7801 -1.7140 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5428 -2.9575 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2839 -3.1976 0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5790 -3.6258 -0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 39 1 0 0 0 0
2 12 2 0 0 0 0
3 17 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 10 2 0 0 0 0
5 12 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
8 13 1 0 0 0 0
8 21 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 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-4-methyl-2-(2-methyl-6-oxoheptan-3-yl)cyclohex-2-en-1-one
4.2 InChl
InChI=1S/C15H24O3/c1-10(2)12(6-5-11(3)16)13-9-15(4,18)8-7-14(13)17/h9-10,12,18H,5-8H2,1-4H3
4.3 InChlKey
ZOEYQETWCHEROV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(CCC(=O)C)C1=CC(CCC1=O)(C)O
4.5 lsomeric SMILES
-
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
