3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
27 26 0 0 0 0 0 0 0999 V2000
-2.3498 -0.5069 -1.2684 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2309 -0.8023 -0.0519 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2147 0.2131 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1834 -0.4969 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8247 1.6494 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5897 0.2078 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2373 -0.5778 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5786 -1.8593 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2037 0.3450 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6242 0.2583 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2876 1.5696 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1538 0.0217 1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5275 -1.5161 1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9294 1.6786 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6144 2.1376 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6449 2.2487 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9224 -0.8182 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5714 0.7538 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3516 0.6606 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0048 -2.5887 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3208 -2.3065 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2641 -1.7041 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0138 -0.0534 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9490 1.2713 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9674 1.8463 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5487 2.3639 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8440 1.4623 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 23 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 3 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-4,6-dimethylhept-3-en-2-one
4.2 InChl
InChI=1S/C9H16O2/c1-7(5-8(2)10)6-9(3,4)11/h5,11H,6H2,1-4H3
4.3 InChlKey
OAHJSCYHJQJALB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CC(=O)C)CC(C)(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
