3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 1 0 0 0 0 0999 V2000
3.3662 -2.5352 -0.7254 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4040 0.0298 -1.3796 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4684 -2.8844 2.0651 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5862 0.1043 -0.9796 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8973 -1.4091 0.3476 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2501 -1.4753 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0844 -1.8204 -1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1678 -2.1543 -0.0502 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2865 -1.0856 -1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7831 -2.6560 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4602 -0.9542 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6139 -0.7450 -0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1062 -2.3274 1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9034 0.2513 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5216 1.6340 0.5613 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6061 2.6576 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2104 2.0110 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0332 2.2802 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1705 2.2650 2.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1184 2.6258 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3587 2.9217 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4823 3.2660 -0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1378 -0.6202 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4060 -1.0110 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9587 -2.6861 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8906 -3.0119 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9420 -0.2089 -2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4549 -1.8999 -2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9267 -3.5405 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1031 -2.9217 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2912 -1.1870 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5985 -0.6948 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7961 -1.1961 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4711 1.5630 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1579 -3.3069 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5740 2.3425 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3626 3.6370 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7296 2.7828 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2492 2.0597 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7300 2.0225 2.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9239 1.5181 2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5043 3.2473 2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9372 2.6380 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6044 2.9259 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3244 2.5879 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1931 3.1963 -1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8229 4.2877 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 35 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 34 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 2 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 2 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2R,5S,6E,8E)-2-hydroxy-5,7-dimethyl-4-oxodeca-6,8-dienyl]piperidine-2,6-dione
4.2 InChl
InChI=1S/C17H25NO4/c1-4-5-11(2)6-12(3)15(20)10-14(19)7-13-8-16(21)18-17(22)9-13/h4-6,12-14,19H,7-10H2,1-3H3,(H,18,21,22)/b5-4+,11-6+/t12-,14+/m0/s1
4.3 InChlKey
ATUBIBZJAGAIBW-WCPFJIQSSA-N
4.4 Canonical SMILES
C/C=C/C(=C/[C@H](C)C(=O)C[C@@H](CC1CC(=O)NC(=O)C1)O)/C
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
