3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 62 0 1 0 0 0 0 0999 V2000
5.0691 2.2000 -0.7081 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5585 2.6520 -0.1498 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 4.1392 -0.1258 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2665 -2.6948 0.0400 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6404 -1.1494 0.2359 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7743 -3.0571 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6343 -2.2789 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1743 -1.8920 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7664 -1.7901 -1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0623 -1.6293 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2069 -1.2797 -0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5190 -0.5094 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1972 -0.6332 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6405 0.7331 0.5956 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0903 -3.9846 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5557 -0.7101 1.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1870 0.6657 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3117 1.6948 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7247 1.7777 -0.5367 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0529 1.3294 1.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3644 2.2117 0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6884 1.2084 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8666 2.9966 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3716 -2.1672 0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3904 -0.2864 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5202 -3.8867 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5996 -3.4178 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7411 -2.5678 -1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8828 -3.1659 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0718 -1.0171 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0273 -1.6113 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6877 -2.3369 -2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1077 -0.9218 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2850 -2.5441 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0813 -1.9121 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4357 -0.6484 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8996 -2.1267 -1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5740 -0.2072 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4434 -1.1984 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1361 -1.1566 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2477 -0.3986 1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5984 0.4060 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0519 -4.5446 -0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7116 -4.6347 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1388 -3.7742 0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2555 0.1023 1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5648 -0.3205 1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7772 -1.5422 2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1798 0.4013 -1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2339 1.1771 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0678 2.5593 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3883 1.3528 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9753 0.5760 2.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4038 2.1634 2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0862 1.6917 1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6810 1.4291 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3824 2.5764 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0737 3.0418 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0358 0.3705 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6605 0.8779 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4291 2.0113 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1020 2.7596 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9909 3.4281 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 62 1 0 0 0 0
2 23 1 0 0 0 0
2 63 1 0 0 0 0
3 23 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
18 51 1 0 0 0 0
19 23 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-3,7,11,15-tetramethylhexadecanoic acid
4.2 InChl
InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)
4.3 InChlKey
CGKMKXBKVBXUGK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)CCCC(C)CCCC(C)C(C(=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
