3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 28 0 0 0 0 0 0 0999 V2000
-1.8215 -2.9769 0.0625 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6531 -0.7994 1.4389 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3866 -1.1664 -0.6764 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4823 1.7911 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0851 2.1905 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0944 0.6397 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9379 1.1092 0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8497 1.0312 -1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0276 -0.6546 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6918 0.4874 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6306 -1.8389 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6520 0.7480 -1.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6697 -0.5607 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4283 1.5270 1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1482 2.6617 0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2390 3.0736 0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1422 2.5096 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0494 0.8536 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1504 1.3726 -1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5384 1.8536 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4597 0.2324 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5021 -0.8731 1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6673 -1.7247 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6377 -2.0370 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4552 -0.1832 -2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8788 1.4560 -2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6142 1.1470 -2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8778 -3.1664 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2895 -1.5008 1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 28 1 0 0 0 0
2 13 1 0 0 0 0
2 29 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 10 2 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoic acid
4.2 InChl
InChI=1S/C10H16O3/c1-8(6-7-11)4-3-5-9(2)10(12)13/h5-6,11H,3-4,7H2,1-2H3,(H,12,13)/b8-6+,9-5+
4.3 InChlKey
SMFMBDDFGPDMMD-RFSWUZDDSA-N
4.4 Canonical SMILES
CC(=CCO)CCC=C(C)C(=O)O
4.5 lsomeric SMILES
C/C(=C\CO)/CC/C=C(\C)/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
