3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 42 0 1 0 0 0 0 0999 V2000
-4.4236 0.0804 -0.8551 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3050 -1.7766 -1.1645 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9679 2.7021 0.9567 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8836 2.3083 -1.0887 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3389 -0.0117 0.0801 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3212 -0.9810 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1282 -1.3765 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1973 -2.3934 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0613 -2.7660 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9706 -1.5968 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7267 1.3937 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6086 -0.8279 -0.3522 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8948 -0.5832 1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5838 0.2683 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1527 2.0255 -0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9133 1.3804 0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8894 2.1543 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9697 -0.5885 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8592 -1.9006 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4729 -1.8072 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5639 -0.4709 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7638 -3.3128 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1022 -2.0084 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6326 -3.5048 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7502 -3.2741 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4168 -0.9169 1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7788 -2.0181 1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9484 1.3705 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5119 2.0663 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8215 -0.3933 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2891 -1.5945 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1415 -0.6112 2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7337 0.0249 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0762 0.6981 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3879 -0.1834 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8779 2.0178 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2441 1.5135 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8825 3.0683 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0797 0.6985 -0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4476 0.9692 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6761 2.0969 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6789 -1.2941 -1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2980 3.2257 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 39 1 0 0 0 0
2 12 1 0 0 0 0
2 42 1 0 0 0 0
3 17 1 0 0 0 0
3 43 1 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 7 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 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,10-dihydroxy-10-methyldodecanoic acid
4.2 InChl
InChI=1S/C13H26O4/c1-3-13(2,17)10-6-4-5-7-11(14)8-9-12(15)16/h11,14,17H,3-10H2,1-2H3,(H,15,16)
4.3 InChlKey
YCLBRMOUDQHXEN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)(CCCCCC(CCC(=O)O)O)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
